K. Schulten

K. Schulten, L. Mahadevan, A. Balaeff, 2004, Philosophical Transactions of the Royal Society of London. Series A: Mathematical, Physical and Engineering Sciences.

Storing sequences of biased patterns in neural networks with stochastic dynamics

Joachim M. Buhmann, Klaus Schulten, J. Buhmann, 1988 .

Influence of noise on the function of a “physiological” neural network

J. Buhmann, K. Schulten, 1987, Biological Cybernetics.

Structure-based model of the stepping motor of PcrA helicase.

K. Schulten, T. Ha, Jin Yu, 2006, Biophysical journal.

Molecular dynamics flexible fitting: a practical guide to combine cryo-electron microscopy and X-ray crystallography.

Leonardo G. Trabuco, Christopher B. Harrison, K. Schulten, 2009, Methods.

Flexible fitting of atomic structures into electron microscopy maps using molecular dynamics.

Leonardo G. Trabuco, K. Schulten, J. Frank, 2008, Structure.

Self-organizing neural networks bridge the biomolecular resolution gap.

K. Schulten, J. Mccammon, W. Wriggers, 1998, Journal of molecular biology.

Detection and Quantification of Methylation in DNA using Solid-State Nanopores

Klaus Schulten, Rashid Bashir, Ann M. Nardulli, 2013, Scientific Reports.

How Nature Harvests Sunlight

Klaus Schulten, K. Schulten, Xiche Hu, 1997 .

Architecture and mechanism of the light-harvesting apparatus of purple bacteria.

K Schulten, K. Schulten, T. Ritz, 1998, Proceedings of the National Academy of Sciences of the United States of America.

Challenges in protein-folding simulations

Klaus Schulten, Peter L. Freddolino, Christopher B. Harrison, 2010 .

All-atom molecular dynamics of the HBV capsid reveals insights into biological function and cryo-EM resolution limits

K. Schulten, A. Zlotnick, Balasubramanian Venkatakrishnan, 2018, eLife.

Cse1p-binding dynamics reveal a binding pattern for FG-repeat nucleoporins on transport receptors.

K. Schulten, Timothy A. Isgro, 2007, Structure.

Binding dynamics of isolated nucleoporin repeat regions to importin-beta.

K. Schulten, Timothy A. Isgro, 2005, Structure.

First passage time approach to diffusion controlled reactions

Klaus Schulten, K. Schulten, A. Szabó, 1980 .

Continuous fluorescence microphotolysis to observe lateral diffusion in membranes. Theoretical methods and applications

Klaus Schulten, K. Schulten, A. Brünger, 1985 .

Multilevel Summation Method for Electrostatic Force Evaluation

Klaus Schulten, John E. Stone, Robert D. Skeel, 2014, Journal of chemical theory and computation.

Molecular mechanisms of inhibition of influenza by surfactant protein D revealed by large-scale molecular dynamics simulation.

Klaus Schulten, Peter H Seeberger, Boon Chong Goh, 2013, Biochemistry.

Molecular dynamics simulation of a bilayer of 200 lipids in the gel and in the liquid crystal phase

K. Schulten, M. Schaefer, H. Heller, 1993 .

Molecular dynamics simulations of proteins in lipid bilayers.

Klaus Schulten, Yi Wang, James Gumbart, 2005, Current opinion in structural biology.

Molecular dynamics simulations of discoidal bilayers assembled from truncated human lipoproteins.

Klaus Schulten, James C. Phillips, James C Phillips, 2005, Biophysical journal.

Cryo–EM structure of the ribosome–SecYE complex in the membrane environment

Klaus Schulten, Marco Gartmann, Thomas Becker, 2011, Nature Structural &Molecular Biology.

Mechanical unfolding intermediates in titin modules

Klaus Schulten, Andres F. Oberhauser, Hui Lu, 1999, Nature.

Comparison of the early stages of forced unfolding for fibronectin type III modules

K Schulten, K. Schulten, A. Krammer, 2001, Proceedings of the National Academy of Sciences of the United States of America.

Structure and functional significance of mechanically unfolded fibronectin type III1 intermediates

Klaus Schulten, Viola Vogel, Mu Gao, 2003, Proceedings of the National Academy of Sciences of the United States of America.

Single-Molecule Experiments in Vitro and in Silico

K. Schulten, M. Sotomayor, 2007, Science.

Atomic-level structural and functional model of a bacterial photosynthetic membrane vesicle

Klaus Schulten, K. Schulten, M. Sener, 2007, Proceedings of the National Academy of Sciences.

Ultrastable cellulosome-adhesion complex tightens under load

Klaus Schulten, Edward A. Bayer, Daniel B. Fried, 2014, Nature Communications.

Mapping Mechanical Force Propagation through Biomolecular Complexes.

Klaus Schulten, Michael A Nash, Rafael C Bernardi, 2015, Nano letters.

Imaging the migration pathways for O2, CO, NO, and Xe inside myoglobin.

K. Schulten, A. Arkhipov, J. Cohen, 2006, Biophysical journal.

Sugar binding and protein conformational changes in lactose permease.

Klaus Schulten, Emad Tajkhorshid, Ying Yin, 2006, Biophysical journal.

Exploring gas permeability of cellular membranes and membrane channels with molecular dynamics.

Klaus Schulten, Yi Wang, Emad Tajkhorshid, 2007, Journal of structural biology.

Discovery through the computational microscope.

Klaus Schulten, Marcos Sotomayor, Jen Hsin, 2009, Structure.

O2 Reactivity of Flavoproteins

K. Schulten, L. Pollegioni, J. Saam, 2010, The Journal of Biological Chemistry.

Further optimization of a hybrid united-atom and coarse-grained force field for folding simulations: Improved backbone hydration and interactions between charged side chains.

Klaus Schulten, Wei Han, K. Schulten, 2012, Journal of chemical theory and computation.

xMDFF: molecular dynamics flexible fitting of low-resolution X-ray structures

Klaus Schulten, Dong Xu, Eduardo Perozo, 2014, Acta crystallographica. Section D, Biological crystallography.

Molecular dynamics simulations of large macromolecular complexes.

Rafael C. Bernardi, K. Schulten, C. K. Cassidy, 2015, Current opinion in structural biology.

Stable small quantum dots for synaptic receptor tracking on live neurons.

Klaus Schulten, Sang Hak Lee, John E Stone, 2014, Angewandte Chemie.

Förster energy transfer theory as reflected in the structures of photosynthetic light-harvesting systems.

Klaus Schulten, Danielle E. Chandler, Johan Strümpfer, 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.

A Biomagnetic Sensory Mechanism Based on Magnetic Field Modulated Coherent Electron Spin Motion

Klaus Schulten, Albert Weller, Charles E. Swenberg, 1978 .

A computational kinetic model of diffusion for molecular systems.

K. Schulten, I. Teo, 2013, The Journal of chemical physics.

UvA-DARE ( Digital Academic Repository ) Analysis and control of a rubbertuator arm

Patrick van der Smagt, F. Groen, K. Schulten, 1996 .

The role of molecular modeling in bionanotechnology

Peter L. Freddolino, K. Schulten, D. Lu, 2006 .

Simulation of the electric response of DNA translocation through a semiconductor nanopore–capacitor

K. Schulten, J. Leburton, G. Timp, 2006 .

Orientation discrimination of single-stranded DNA inside the α-hemolysin membrane channel

K. Schulten, A. Meller, D. Nelson, 2005 .

Microscopic Kinetics of DNA Translocation through synthetic nanopores.

K. Schulten, G. Timp, J. Heng, 2004, Biophysical journal.

Sizing DNA using a nanometer-diameter pore.

K. Schulten, G. Timp, J. Heng, 2004, Biophysical journal.

Molecular dynamics study of phospholipase A2 on a membrane surface

K. Schulten, F. Zhou, 1996, Proteins.

From atomistic modeling to excitation transfer and two-dimensional spectra of the FMO light-harvesting complex.

K. Schulten, T. Jansen, U. Kleinekathöfer, 2011, The journal of physical chemistry. B.

Different Types of Vibrations Interacting with Electronic Excitations in Phycoerythrin 545 and Fenna-Matthews-Olson Antenna Systems.

K. Schulten, U. Kleinekathöfer, J. Strümpfer, 2014, The journal of physical chemistry letters.

Light harvesting complex II B850 excitation dynamics.

K. Schulten, J. Strümpfer, 2009, The Journal of chemical physics.

How Quantum Coherence Assists Photosynthetic Light Harvesting.

K. Schulten, M. Sener, J. Strümpfer, 2012, The journal of physical chemistry letters.

Light harvesting by lamellar chromatophores in Rhodospirillum photometricum.

Danielle E. Chandler, K. Schulten, S. Scheuring, 2014, Biophysical journal.

Molecular biomimetics: nanotechnology through biology

K. Schulten, A. Jen, F. Baneyx, 2003, Nature materials.

Applications of the molecular dynamics flexible fitting method.

Leonardo G. Trabuco, K. Schulten, E. Villa, 2011, Journal of structural biology.

Common structural transitions in explicit-solvent simulations of villin headpiece folding.

Peter L. Freddolino, K. Schulten, P. Freddolino, 2009, Biophysical journal.

Force field bias in protein folding simulations.

Peter L. Freddolino, K. Schulten, Sanghyun Park, 2009, Biophysical journal.

The electromechanics of DNA in a synthetic nanopore.

K. Schulten, P. Marks, G. Timp, 2006, Biophysical journal.

Theory and Simulation of the Environmental Effects on FMO Electronic Transitions.

K. Schulten, U. Kleinekathöfer, J. Strümpfer, 2011, The journal of physical chemistry letters.

Quest for spatially correlated fluctuations in the FMO light-harvesting complex.

K. Schulten, U. Kleinekathöfer, J. Strümpfer, 2011, The journal of physical chemistry. B.

Principal Component Analysis and Long Time Protein Dynamics

K. Schulten, W. Wriggers, Y. Oono, 1996 .

Enhanced sampling techniques in molecular dynamics simulations of biological systems.

Rafael C. Bernardi, Marcelo C. R. Melo, K. Schulten, 2015, Biochimica et biophysica acta.

An emerging consensus on voltage-dependent gating from computational modeling and molecular dynamics simulations

K. Schulten, M. Klein, F. Bezanilla, 2012, The Journal of general physiology.

Water-silica force field for simulating nanodevices.

K. Schulten, A. Aksimentiev, E. Cruz-Chú, 2006, The journal of physical chemistry. B.

Computational Methodologies for Real-Space Structural Refinement of Large Macromolecular Complexes.

Rafael C. Bernardi, K. Schulten, A. Singharoy, 2016, Annual review of biophysics.

Physical properties of the HIV-1 capsid from all-atom molecular dynamics simulations

K. Schulten, J. Perilla, 2017, Nature Communications.

Single molecule FRET reveals pore size and opening mechanism of a mechano-sensitive ion channel

K. Schulten, P. Selvin, T. Nomura, 2014, eLife.

Cyclophilin A stabilizes the HIV-1 capsid through a novel non-canonical binding site

Benjamin A. Himes, K. Schulten, A. Gronenborn, 2016, Nature Communications.

Fluorescence-Force Spectroscopy Maps Two-Dimensional Reaction Landscape of the Holliday Junction

K. Schulten, D. Lilley, T. Ha, 2007, Science.

Molecular dynamics simulations of membrane channels and transporters.

K. Schulten, E. Tajkhorshid, M. Sotomayor, 2009, Current opinion in structural biology.

Mechanism of signal propagation upon retinal isomerization: insights from molecular dynamics simulations of rhodopsin restrained by normal modes.

K. Schulten, E. Tajkhorshid, I. Bahar, 2008, Biophysical journal.

All-Atom Molecular Dynamics of Virus Capsids as Drug Targets

Klaus Schulten, Juan R. Perilla, Boon Chong Goh, 2016, The journal of physical chemistry letters.

Diffusion of glycerol through Escherichia coli aquaglyceroporin GlpF.

Klaus Schulten, Christophe Chipot, Jérôme Hénin, 2008, Biophysical journal.

Protein Response to External Electric Fields: Relaxation, Hysteresis, and Echo

Klaus Schulten, James C. Phillips, K. Schulten, 1996 .

CheY's acetylation sites responsible for generating clockwise flagellar rotation in Escherichia coli

K. Schulten, C. K. Cassidy, Y. Levin, 2015, Molecular microbiology.

Permeability of a Fluid Lipid Bilayer to Short-Chain Alcohols from First Principles.

K. Schulten, C. Chipot, J. Comer, 2017, Journal of chemical theory and computation.

Lipid bilayer pressure profiles and mechanosensitive channel gating.

Klaus Schulten, Justin Gullingsrud, K. Schulten, 2004, Biophysical journal.

A Structural Mechanism for MscS Gating in Lipid Bilayers

Klaus Schulten, Eduardo Perozo, Marcos Sotomayor, 2008, Science.

Molecular Dynamics Simulations in Heterogeneous Dielectrica and Debye-Hückel Media - Application to the Protein Bovine Pancreatic Trypsin Inhibitor

Klaus Schulten, C. Niedermeier, K. Schulten, 1992 .

Quantum Chemistry of in situ Retinal: Study of the Spectral Properties and Dark Adaptation of Bacteriorhodopsin

K. Schulten, K. Schulten, I. Logunov, 1996 .

Effect of noise and perturbations on limit cycle systems

Klaus Schulten, Christian Kurrer, K. Schulten, 1991 .

Predicting the structure of the light‐harvesting complex II of rhodospirillum molischianum

K Schulten, J Koepke, K Hamer, 1995, Protein science : a publication of the Protein Society.

Model for the light-harvesting complex I (B875) of Rhodobacter sphaeroides.

K Schulten, K. Schulten, X. Hu, 1998, Biophysical journal.

Continuous fluorescence microphotolysis and correlation spectroscopy using 4Pi microscopy.

K. Schulten, A. Arkhipov, R. Peters, 2007, Biophysical journal.

A perturbation theory treatment of oscillating magnetic fields in the radical pair mechanism

Klaus Schulten, K. Schulten, P. G. Debrunner, 1994 .

Magnetoreception through cryptochrome may involve superoxide.

Klaus Schulten, Ilia A Solov'yov, K. Schulten, 2009, Biophysical journal.

The generation, diffusion, spin motion, and recombination of radical pairs in solution in the nanosecond time domain

K. Schulten, Z. Schulten, 1977 .

Electron transfer and spin exchange contributing to the magnetic field dependence of the primary photochemical reaction of bacterial photosynthesis.

K Schulten, K. Schulten, A. Weller, 1978, Biochimica et biophysica acta.

ATP Hydrolysis in the b TP and b DP Catalytic Sites of F 1 -ATPase

Klaus Schulten, Shigehiko Hayashi, Markus Dittrich, 2004 .

ATP Hydrolysis in the βTP and βDP Catalytic Sites of F1-ATPase

Klaus Schulten, Shigehiko Hayashi, Markus Dittrich, 2004 .

On the mechanism of ATP hydrolysis in F1-ATPase.

K. Schulten, S. Hayashi, M. Dittrich, 2003, Biophysical journal.

Identifying unfolding intermediates of FN-III(10) by steered molecular dynamics.

Klaus Schulten, Viola Vogel, Mu Gao, 2002, Journal of molecular biology.

Excitons in a photosynthetic light-harvesting system: a combined molecular dynamics, quantum chemistry, and polaron model study.

Klaus Schulten, Ioan Kosztin, Ulrich Kleinekathöfer, 2001, Physical review. E, Statistical, nonlinear, and soft matter physics.

Structural determinants of MscL gating studied by molecular dynamics simulations.

K Schulten, K. Schulten, J. Gullingsrud, 2001, Biophysical journal.

Simulated (Un)Binding of Arachidonic Acid in the Cyclooxygenase site of Prostaglandin H2 Synthase-1

K. Schulten, F. Molnár, Lawrence S. Norris, 2000 .

Computational Investigations of Biological Nanosystems

K. Schulten, Principal Investigator, R. J. Carver, 2000 .

Mechanical force generation by G proteins

Klaus Schulten, Ioan Kosztin, Robijn Bruinsma, 2002, Proceedings of the National Academy of Sciences of the United States of America.

Vibrationally assisted electron transfer mechanism of olfaction: myth or reality?

Klaus Schulten, Ilia A Solov'yov, K. Schulten, 2012, Physical chemistry chemical physics : PCCP.

Chromophore-protein interactions and the function of the photosynthetic reaction center: a molecular dynamics study.

M Karplus, K Schulten, J Deisenhofer, 1992, Proceedings of the National Academy of Sciences of the United States of America.

Molecular mechanism of extreme mechanostability in a pathogen adhesin

Rafael C. Bernardi, Lukas F. Milles, K. Schulten, 2018, Science.

Crystal Structure and Conformational Change Mechanism of a Bacterial Nramp-Family Divalent Metal Transporter.

K. Schulten, A. Bozzi, H. Ploegh, 2016, Structure.

Crystal Structure and Con formational Change Mechanism of a Bacterial Nramp-Family Divalent Metal Transporter Graphical

K. Schulten, A. Bozzi, H. Ploegh, 2016 .

Detection of methylation on dsDNA using nanopores in a MoS2 membrane.

K. Schulten, E. Pop, R. Bashir, 2017, Nanoscale.

The quantum physics of photosynthesis.

K. Schulten, T. Ritz, A. Damjanovic, 2002, Chemphyschem : a European journal of chemical physics and physical chemistry.

Structural model and excitonic properties of the dimeric RC-LH1-PufX complex from Rhodobacter sphaeroides.

Klaus Schulten, Melih Sener, Pu Qian, 2009, Chemical physics.

Binding Site Recognition and Docking Dynamics of a Single Electron Transport Protein: Cytochrome c2.

K. Schulten, E. Tajkhorshid, S. Thangapandian, 2016, Journal of the American Chemical Society.

Role of water in transient cytochrome c2 docking

K. Schulten, Z. Luthey-Schulten, E. Tajkhorshid, 2004 .

Investigating a back door mechanism of actin phosphate release by steered molecular dynamics

K Schulten, W Wriggers, K. Schulten, 1999, Proteins.

Velocity reassignment echoes in proteins

K. Schulten, Donghong Xu, 1995 .

Long time and large size molecular dynamics simulations made feasible through new TeraGrid hardware and software

James C. Phillips, Peter L. Freddolino, Kirby L. Vandivort, 2008 .

Photosynthetic apparatus of purple bacteria

Klaus Schulten, Felix Autenrieth, Thorsten Ritz, 2002, Quarterly Reviews of Biophysics.

Receptive Field and Feature Map Formation in the Primary Visual Cortex via Hebbian Learning with Inhibitory Feedback

K. Schulten, T. Hesselroth, 2005, q-bio/0505011.

Notes on Quantum Mechanics

K. Schulten, 2014 .

Genetically engineered gold-binding polypeptides: structure prediction and molecular dynamics

K. Schulten, Rosemary Braun, M. Sarikaya, 2002, Journal of biomaterials science. Polymer edition.

Electrically induced conformational change of peptides on metallic nanosurfaces.

Klaus Schulten, Jaie C. Woodard, Yi Chen, 2012, ACS nano.

Cytoplasmic domain filter function in the mechanosensitive channel of small conductance.

K. Schulten, C. Chipot, M. Sotomayor, 2011, Biophysical journal.

Coupling of protein motion to electron transfer in a photosynthetic reaction center: investigating the low temperature behavior in the framework of the spin—boson model

Klaus Schulten, K. Schulten, Donghong Xu, 1994 .

Generalized moment expansion for observables of stochastic processes in dimensions d>1: Application to Mössbauer spectra of proteins

K. Schulten, W. Nadler, 1986 .

Atomic Modeling of an Immature Retroviral Lattice Using Molecular Dynamics and Mutagenesis.

K. Schulten, J. Perilla, B. C. Goh, 2015, Structure.

Reconciling the Roles of Kinetic and Thermodynamic Factors in Membrane–Protein Insertion

K. Schulten, B. Roux, J. Gumbart, 2013, Journal of the American Chemical Society.

PcrA Helicase, a Molecular Motor Studied from the Electronic to the Functional Level

K. Schulten, Jin Yu, M. Dittrich, 2006 .

Free-energy simulations reveal molecular mechanism for functional switch of a DNA helicase

K. Schulten, Z. Luthey-Schulten, Y. Chemla, 2018, eLife.

Free energy of nascent-chain folding in the translocon.

K. Schulten, C. Chipot, J. Gumbart, 2011, Journal of the American Chemical Society.

Probing the role of structural water in a duplex oligodeoxyribonucleotide containing a water-mimicking base analog.

K. Schulten, D. Kosztin, R. Gumport, 1999, Nucleic acids research.

Extension of a Three-helix Bundle Domain of Myosin Vi and Key Role of Calmodulins

K. Schulten, P. Selvin, Yanxin Liu, 2022 .

Dynamic Behavior of Trigger Factor on the Ribosome.

K. Schulten, J. Gumbart, W. Han, 2016, Journal of Molecular Biology.

Mechanisms of SecM-mediated stalling in the ribosome.

Daniel N. Wilson, K. Schulten, J. Gumbart, 2012, Biophysical journal.

Reconstructing potential energy functions from simulated force-induced unbinding processes.

K Schulten, K. Schulten, S. Izrailev, 1997, Biophysical journal.

Selected Publications of Klaus Schulten.

K. Schulten, 2017, The journal of physical chemistry. B.

Coupling of protein motion to electron transfer: Molecular dynamics and stochastic quantum mechanics study of photosynthetic reaction centers

K. Schulten, M. Tesch, 1991 .

The allosteric role of the Ca2+ switch in adhesion and elasticity of C-cadherin.

K. Schulten, M. Sotomayor, 2008, Biophysical journal.

METHODOLOGY ARTICLE Open Access

Klaus Schulten, Peter L. Freddolino, Eduard Schreiner, 2009 .

Theory of heterogeneous relaxation in compartmentalized tissues

K. Schulten, D. Barsky, B. Puetz, 1997, Magnetic resonance in medicine.

Charge delocalization in proton channels, I: the aquaporin channels and proton blockage.

Klaus Schulten, Gregory A Voth, Yujie Wu, 2007, Biophysical journal.

Excitons and excitation transfer in the photosynthetic unit of purple bacteria

Klaus Schulten, Thorsten Ritz, Ana Damjanović, 1998 .

Approaches to developing biological H(2)-photoproducing organisms and processes.

K Schulten, K. Schulten, M. Ghirardi, 2005, Biochemical Society transactions.

Zooming in on ATP Hydrolysis in F1

K. Schulten, M. Dittrich, 2005, Journal of bioenergetics and biomembranes.

Computational de novo design of antibodies binding to a peptide with high affinity

Klaus Schulten, Costas D Maranas, Boon Chong Goh, 2017, Biotechnology and bioengineering.

Tertiary and Secondary Structure Elasticity of a Six-ig Titin Chain

O. Mayans, K. Schulten, Eric H. Lee, 2010 .

Finding gas migration pathways in proteins using implicit ligand sampling.

Klaus Schulten, Jordi Cohen, K. Schulten, 2008, Methods in enzymology.

Angular measurements of the dynein ring reveal a stepping mechanism dependent on a flexible stalk

Klaus Schulten, Christopher B. Murray, Yale E. Goldman, 2017, Proceedings of the National Academy of Sciences.

Mechanism of gating and ion conductivity of a possible tetrameric pore in aquaporin-1.

Klaus Schulten, Emad Tajkhorshid, Andrea J Yool, 2006, Structure.

Physicists Explore Human and Artificial Intelligence

J. Buhmann, H. Ritter, K. Schulten, 1986 .

The 2 1Ag–1 1Bu energy gap in the polyenes: An extended configuration interaction study

P. Tavan, K. Schulten, 1979 .

Molecular dynamics investigation of the interaction between DNA and distamycin.

K. Schulten, A. Wang, M. Nonella, 1991, Biochemistry.

Modulating LOV domain photodynamics with a residue alteration outside the chromophore binding site.

Peter L. Freddolino, K. Schulten, K. Gardner, 2011, Biochemistry.

A time course of orchestrated endophilin action in sensing, bending, and stabilizing curved membranes

K. Schulten, Yan Liu, J. Bai, 2016, Molecular biology of the cell.

Pro-Nifuroxazide Self-Assembly Leads to Triggerable Nanomedicine for Anti-cancer Therapy.

K. Schulten, E. Tajkhorshid, S. Misra, 2019, ACS applied materials & interfaces.

3D implementation of the symbol nomenclature for graphical representation of glycans.

Klaus Schulten, Robert J Woods, David F Thieker, 2016, Glycobiology.

Erratum: Dynamic switching mechanisms in LOV1 and LOV2 domains of plant phototropins (Biophysical Journal (2006) 91 (3630-3639))

Klaus Schulten, Peter L. Freddolino, Marcus Dittrich, 2008 .

Performance analysis of a parallel molecular dynamics program

Klaus Schulten, Amitabh Sinha, H. Heller, 1994 .

CHARMM-GUI MDFF/xMDFF Utilizer for Molecular Dynamics Flexible Fitting Simulations in Various Environments.

Klaus Schulten, Jumin Lee, Wonpil Im, 2017, The journal of physical chemistry. B.

Conserved methionine dictates substrate preference in Nramp-family divalent metal transporters

K. Schulten, C. Chipot, A. Bozzi, 2016, Proceedings of the National Academy of Sciences.

Flexibility Coexists with Shape-Persistence in Cyanostar Macrocycles.

K. Schulten, K. Raghavachari, A. Flood, 2016, Journal of the American Chemical Society.

Advances in the molecular dynamics flexible fitting method for cryo-EM modeling.

Klaus Schulten, Ryan McGreevy, Ivan Teo, 2016, Methods.

In Situ Conformational Changes of the Escherichia coli Serine Chemoreceptor in Different Signaling States

J. S. Parkinson, K. Schulten, Z. Luthey-Schulten, 2019, mBio.

Mechanism of Tetracycline Resistance by Ribosomal Protection Protein Tet(O)

K. Schulten, J. Frank, G. Atkinson, 2013, Nature Communications.

Structural insights into cognate vs. near-cognate discrimination during decoding.

Leonardo G. Trabuco, Rodrigo F. Ortiz-Meoz, K. Schulten, 2014 .

Assembly of Nsp1 Nucleoporins Provides Insight into Nuclear Pore Complex Gating

Klaus Schulten, John E. Stone, Wei Han, 2014, PLoS Comput. Biol..

Transient β-hairpin formation in α-synuclein monomer revealed by coarse-grained molecular dynamics simulation.

K. Schulten, W. Han, Hang Yu, 2015, The Journal of chemical physics.

Electronic Excitations in Aggregates of Bacteriochlorophylls

K. Schulten, M. Zerner, Xiche Hu, 1998 .

Molecular dynamics simulations on a systolic ring of transputers.

Helmut Grubmüller, Klaus Schulten, H. Heller, 1990 .

An efficient approach to CI: General matrix element formulas for spin‐coupled particle–hole excitations

P. Tavan, K. Schulten, 1980 .

Computational Microscopy Petascale Computing Resource Allocations (prac)

K. Schulten, 2008 .

Molecular Mechanism of Processive 3' to 5' RNA Translocation in the Active Subunit of the RNA Exosome Complex.

K. Schulten, C. Chipot, E. Conti, 2016, Journal of the American Chemical Society.

Orientation discrimination of single-stranded DNA inside the alpha-hemolysin membrane channel.

K. Schulten, A. Meller, D. Nelson, 2005, Proceedings of the National Academy of Sciences of the United States of America.

Molecular Dynamics Study of the M 412 Intermediate of Bacteriorhodopsin

K. Schulten, M. Sheves, Dong Xu, 2005 .

STRUCTURE OF BACTERIORHODOPSIN and in situ ISOMERIZATION OF RETINAL: A MOLECULAR DYNAMICS STUDY *

K. Schulten, M. Nonella, A. Wlndemuth, 1991 .

Flow-Induced b-Hairpin Folding of the Glycoprotein Ib a b-Switch

K. Schulten, X. Zou, Yanxin Liu, 2010 .

Molecular Mechanisms of Influenza Inhibition by Surfactant Protein D Revealed by Large-scale Molecular Dynamics Simulation†

K. Schulten, M. Rynkiewicz, B. Seaton, 2014 .

Molecular dynamics study of the nature and origin of retinal's twisted structure in bacteriorhodopsin.

K Schulten, S Suhai, K. Schulten, 2000, Biophysical journal.

Skeletal Dysplasia Mutations Effect on Human Filamins’ Structure and Mechanosensing

K. Schulten, P. Permi, O. Pentikäinen, 2017, Scientific Reports.

MOLECULAR DYNAMICS SIMULATION OF THE PRIMARY PROCESSES IN THE PHOTOSYNTHETIC REACTION CENTER OF Rhcdopseudomonas viridis

M. Karplus, J. Deisenhofer, K. Schulten, 2022 .

Electron Conduction Along Aliphatic Chains

K. Schulten, H. Treutlein, R. Bittl, 1985 .

Exploiting Thermal Motion

K. Schulten, 2000, Science.

The FMO complex in a glycerol-water mixture.

K. Schulten, U. Kleinekathöfer, J. Strümpfer, 2013, The journal of physical chemistry. B.

Synaptotagmin's role in neurotransmitter release likely involves Ca(2+)-induced conformational transition.

K. Schulten, Zhe Wu, 2014, Biophysical journal.

Quantum chemical vibrational analysis of the chromophore of bacteriorhodopsin

P. Tavan, K. Schulten, M. Grossjean, 1990 .

A central cavity within the holo-translocon suggests a mechanism for membrane protein insertion

K. Schulten, J. Rappsilber, G. Zaccai, 2016, Scientific Reports.

Lateral Segregation of Photosystem I in Cyanobacterial Thylakoids[CC-BY]

K. Schulten, J. Timlin, J. Barber, 2017, Plant Cell.

Fusion pore formation and expansion induced by Ca2+ and synaptotagmin 1

K. Schulten, T. Ha, Y. Ishitsuka, 2013, Proceedings of the National Academy of Sciences.

Structural changes during the formation of early intermediates in the bacteriorhodopsin photocycle.

Klaus Schulten, Shigehiko Hayashi, Emad Tajkhorshid, 2002, Biophysical journal.

An Experimental Study on Asymptotic Learning Curves

Klaus Schulten, Noboru Murata, Michael Finke, 1995 .

Molecular Dynamics Simulation of the Primary Processes in the Photosynthetic Reaction Center of Rhodopseudomonas Viridis

Klaus Schulten, C. Niedermeier, Herbert R. Treutlein, 1988 .

Insulin-like growth factor system components in hyperparathyroidism and renal osteodystrophy.

K. Schulten, B. Boehm, S. Mohan, 2000, Kidney international.

Serum levels of insulin-like growth factor (IGF)-I and IGF binding protein (IGFBP)-1 to -6 and their relationship to bone metabolism in osteoporosis patients.

K. Schulten, B. Boehm, S. Mohan, 2003, European journal of internal medicine.

Boundary integral method for stationary states of two-dimensional quantum systems

K. Schulten, I. Kosztin, 1997, physics/9702022.

Onset of anthrax toxin pore formation.

K. Schulten, M. Gao, 2006, Biophysical journal.

Conformational equilibrium in alanine-rich peptides probed by reversible stretching simulations.

K. Schulten, C. Chipot, J. Hénin, 2006, The journal of physical chemistry. B.

HIV-1 Capsid Function Is Regulated by Dynamics: Quantitative Atomic-Resolution Insights by Integrating Magic-Angle-Spinning NMR, QM/MM, and MD.

Klaus Schulten, Juan R Perilla, Christopher J Langmead, 2016, Journal of the American Chemical Society.

Limits for reduction of effective focal volume in multiple-beam light microscopy.

K. Schulten, A. Arkhipov, 2009, Optics express.

Kohonens Self-Organizing Maps for Modeling the Formation of the Auditory Cortex of a Bat

Klaus Schulten, Helge Ritter, Thomas Martinetz, 1988 .

by cryo-electron microscopy and crystallography.

K. Schulten, T. Baker, Jun Ma, 2012 .

Conformational model of the Holliday junction transition deduced from molecular dynamics simulations.

K. Schulten, T. Ha, Jin Yu, 2004, Nucleic acids research.

Introduction to the diffusion Monte Carlo method

K. Schulten, I. Kosztin, Byron Faber, 1996, physics/9702023.

Multi—Mode Coupling of Protein Motion to Electron Transfer in the Photosynthetic Reaction Center: Spin — Boson Theory Based on a Classical Molecular Dynamics Simulation

K. Schulten, Donghong Xu, 1992 .

Molecular dynamics simulation of electron transfer in proteins. Theory and application to QA → QB transfer in the photosynthetic reaction center

K. Schulten, M. Nonella, 1991 .

Ionic Current Rectification Through Silica Nanopores.

K. Schulten, A. Aksimentiev, E. Cruz-Chú, 2009, The journal of physical chemistry. C, Nanomaterials and interfaces.

New Journal of Physics Energy transfer dynamics in an RC – LH 1 – PufX tubular photosynthetic membrane

K. Schulten, M. Sener, C. Hunter, 2010 .

Reaction Pathways Based on the Gradient of the Mean First-Passage Time

K. Schulten, Sanghyun Park, 2002, physics/0207005.

Edge enhancement by diffusion in microscopic magnetic resonance imaging

Klaus Schulten, K. Schulten, B. Pütz, 1992 .

VMD: visual molecular dynamics.

K Schulten, A Dalke, W Humphrey, 1996, Journal of molecular graphics.

VISION-BASED ROBOT MOTION PLANNING USING A TOPOLOGY REPRESENTING NEURAL NETWORK

Klaus Schulten, R. Sharma, M. Zeller, 1997 .

Learning the perceptual control manifold for sensor-based robot path planning

Klaus Schulten, Rajeev Sharma, Michael Zeller, 1997, Proceedings 1997 IEEE International Symposium on Computational Intelligence in Robotics and Automation CIRA'97. 'Towards New Computational Principles for Robotics and Automation'.

Motion planning of a pneumatic robot using a neural network

Klaus Schulten, R. Sharma, M. Zeller, 1997 .

Models of Neural Networks I

Luca Vogt, K. Schulten, E. Domany, 1991 .

Self-organizing maps and adaptive filters

Klaus Schulten, Helge Ritter, Klaus Obermayer, 1991 .

Large-scale simulations of self-organizing neural networks on parallel computers: application to biological modelling

Helge J. Ritter, Klaus Schulten, Klaus Obermayer, 1990, Parallel Comput..

Extended Brownian dynamics. II. Reactive, nonlinear diffusion

Klaus Schulten, K. Schulten, G. Lamm, 1983 .

NAMD2: Greater Scalability for Parallel Molecular Dynamics

Laxmikant V. Kale, Klaus Schulten, Milind Bhandarkar, 1999 .

Analysis and control of a rubbertuator arm

Patrick van der Smagt, Frans C. A. Groen, K. Schulten, 1996, Biological Cybernetics.

PyContact: Rapid, Customizable, and Visual Analysis of Noncovalent Interactions in MD Simulations.

Klaus Schulten, Maximilian Scheurer, Rafael C Bernardi, 2018, Biophysical journal.

Exploring Molecular Oxygen Pathways in Hansenula polymorpha Copper-containing Amine Oxidase*

Klaus Schulten, Judith P Klinman, Arwen R Pearson, 2007, Journal of Biological Chemistry.

Prediction of the Structure of an Integral Membrane Protein: The Light-Harvesting Complex II of Rhodospirillum molischianum

K. Schulten, Dong Xu, J. Koepke, 1996 .

Knowledge based structure prediction of the light-harvesting complex II of Rhodospirillum molishianum

Dong Xu, Klaus Schulten, Xiche Hu, 1995, Global Minimization of Nonconvex Energy Functions: Molecular Conformation and Protein Folding.

Supporting Information Macromolecular Crystallography for Synthetic Abiological Molecules : Combining xMDFF and PHENIX for Structure Determination of Cyanostar Macrocycles

Klaus Schulten, Abhishek Singharoy, Amar H Flood, 2015 .

The ribosome can discriminate the chirality of amino acids within its peptidyl-transferase center

K. Schulten, T. Leyh, V. Cornish, 2015, Proceedings of the National Academy of Sciences.

A system for interactive molecular dynamics simulation

Klaus Schulten, John E. Stone, Justin Gullingsrud, 2001, I3D '01.

Speech/gesture interface to a visual computing environment for molecular biologists

Vladimir Pavlovic, Klaus Schulten, Thomas S. Huang, 1996, Proceedings of 13th International Conference on Pattern Recognition.

Evidence for a 13,14-cis cycle in bacteriorhodopsin.

P. Tavan, K. Schulten, 1986, Biophysical journal.

The effect of protonation on the thermal isomerization of stilbazolium betaines

P. Tavan, K. Schulten, 1984 .

On the origin of a low-lying forbidden transition in polyenes and related molecules

Klaus Schulten, Martin Karplus, M. Karplus, 1972 .

Computational microscopy of the role of protonable surface residues in nanoprecipitation oscillations.

K. Schulten, E. Cruz-Chú, Eduardo R. Cruz-Chú, 2010, ACS nano.

The "phantom" photochemical singlet state of stilbene and its diphenylpolyene relative

P. Tavan, K. Schulten, 1978 .

Renormalized configuration interaction method for electron correlation in the excited states of polyenes

Klaus Schulten, Martin Karplus, M. Karplus, 1978 .

Rapid parameterization of small molecules using the force field toolkit

Klaus Schulten, Jan Saam, Emad Tajkhorshid, 2013, J. Comput. Chem..

Molecular basis of fibrin clot elasticity.

Klaus Schulten, Marcos Sotomayor, K. Schulten, 2008, Structure.

Theory of the magnetic field modulated geminate recombination of radical ion pairs in polar solvents: Application to the pyrene–N,N‐dimethylaniline system

K. Schulten, Z. Schulten, H. Werner, 1977 .

The effect of intramolecular paramagnetic–diamagnetic exchange on the magnetic field effect of radical pair recombination

K. Schulten, 1985 .

What causes hyperfluorescence: folding intermediates or conformationally flexible native states?

K. Schulten, M. Gruebele, J. Ervin, 2002, Biophysical journal.

A structural model of the active ribosome-bound membrane protein insertase YidC

Klaus Schulten, Stephan Wickles, Stefan Seemayer, 2014, eLife.

Magnetic field effect on the hyperfine-induced electron spin motion in radicals undergoing diamagnetic-paramagnetic exchange

K. Schulten, E. Knapp, 1979 .

Semiclassical description of electron spin motion in radicals including the effect of electron hopping

K. Schulten, P. Wolynes, 1978 .

Magnetic Field Dependence of the Geminate Recombination of Radical Ion Pairs in Polar Solvents

K. Schulten, A. Weller, H. Werner, 1976 .

Molecular dynamics study of bacteriorhodopsin and artificial pigments.

K Schulten, W Humphrey, K. Schulten, 1994, Biochemistry.

How the headpiece hinge angle is opened: new insights into the dynamics of integrin activation

Klaus Schulten, Viola Vogel, Mu Gao, 2006, The Journal of cell biology.

Scalable molecular dynamics on CPU and GPU architectures with NAMD.

Yi Wang, Aleksei Aksimentiev, Klaus Schulten, 2020, The Journal of chemical physics.

Molecular dynamics study of the 13-cis form (bR548) of bacteriorhodopsin and its photocycle.

K. Schulten, W. Humphrey, I. Logunov, 1995, Biophysical journal.

Correlation effects in the spectra of polyenes

Klaus Schulten, Martin Karplus, M. Karplus, 1976 .

Linear Polyene Electronic Structure and Potential Surfaces

Klaus Schulten, Bruce S. Hudson, Bryan E. Kohler, 1982 .

The effect of protonation and electrical interactions on the stereochemistry of retinal schiff bases.

P. Tavan, K. Schulten, D. Oesterhelt, 1985, Biophysical journal.

Coupling of stereochemistry and proton donor-acceptor properties of a schiff base, a model of a light-driven proton pump

K. Schulten, G. Orlandi, 1979 .

Molecular dynamics investigation of primary photoinduced events in the activation of rhodopsin.

Klaus Schulten, Shigehiko Hayashi, Emad Tajkhorshid, 2002, Biophysical journal.

Color tuning in rhodopsins: the mechanism for the spectral shift between bacteriorhodopsin and sensory rhodopsin II.

Klaus Schulten, Thomas Frauenheim, Walter Thiel, 2006, Journal of the American Chemical Society.

Molecular dynamics study of the proton pump cycle of bacteriorhodopsin.

K. Schulten, A. Windemuth, F. Zhou, 1993, Biochemistry.

Possible influence of a low-lying "covalent" excited state on the absorption spectrum and photoisomerization of 11-cis retinal

M. Karplus, K. Schulten, R. Birge, 1975 .

Structural determinants of spectral tuning in retinal proteins - Bacteriorhodopsin vs sensory rhodopsin II

Klaus Schulten, Shigehiko Hayashi, Antoine Royant, 2001 .

Photochemical reaction dynamics of the primary event of vision studied by means of a hybrid molecular simulation.

Klaus Schulten, Shigehiko Hayashi, Emad Tajkhorshid, 2009, Biophysical journal.

On the nature of excited electronic states in cyanine dyes: implications for visual pigment spectra

K. Schulten, B. Honig, U. Dinur, 1980 .

Can normal mode analysis reveal the geometry of the L550 chromophore of bacteriorhodopsin?

K. Schulten, M. Grossjean, P. Tavan, 1989, European Biophysics Journal.

Molecular dynamics simulation of bacteriorhodopsin's photoisomerization using ab initio forces for the excited chromophore.

K. Schulten, E. Tajkhorshid, S. Hayashi, 2003, Biophysical journal.

The role of intersection topography in bond selectivity of cis-trans photoisomerization

Todd J Martinez, K Schulten, K. Schulten, 2002, Proceedings of the National Academy of Sciences of the United States of America.

Substituents at the c(13) position of retinal and their influence on the function of bacteriorhodopsin.

P. Tavan, K. Schulten, D. Oesterhelt, 1985, Biophysical journal.

Molecular dynamics study of early picosecond events in the bacteriorhodopsin photocycle: dielectric response, vibrational cooling and the J, K intermediates.

K Schulten, K. Schulten, D. Xu, 1996, Biophysical journal.

The low‐lying electronic excitations in long polyenes: A PPP‐MRD‐CI study

Klaus Schulten, Paul Tavan, P. Tavan, 1986 .

A Network Thermodynamic Investigation of Stationary and Non-Stationary Proton Transport Through Proteins

Klaus Schulten, K. Schulten, A. Brünger, 1983 .

The spectra of carbonium ions, cyanine dyes, and protonated Schiff base polyenes

K. Schulten, B. Honig, U. Dinur, 1980 .

Three electronic state model of the primary phototransformation of bacteriorhodopsin.

K Schulten, W Humphrey, K. Schulten, 1998, Biophysical journal.

A mechanism for the light-driven proton pump of Halobacterium halobium

P. Tavan, K. Schulten, KLAUS SCHULTEN, 1978, Nature.

Exact recursive evaluation of 3j- and 6j-coefficients for quantum- mechanical coupling of angular momenta

Klaus Schulten, Roy G. Gordon, K. Schulten, 1975 .

Double-stranded DNA dissociates into single strands when dragged into a poor solvent.

K. Schulten, H. Gaub, Jin Yu, 2007, Journal of the American Chemical Society.

From Atomic-Level Structure to Supramolecular Organization in the Photosynthetic Unit of Purple Bacteria

K. Schulten, M. Sener, 2009 .

Efficient light harvesting through carotenoids

K. Schulten, T. Ritz, A. Damjanovic, 2004, Photosynthesis Research.

Emerging techniques Efficient light harvesting through carotenoids

K. Schulten, T. Ritz, A. Damjanovic, 2001 .

Photosynthetic vesicle architecture and constraints on efficient energy harvesting.

Klaus Schulten, Melih Sener, Johan Strümpfer, 2010, Biophysical journal.

Trans-cis isomerization of retinal and a mechanism for ion translocation in halorhodopsin

P. Tavan, K. Schulten, P. Hegemann, 1986, European Biophysics Journal.

A structural model for force regulated integrin binding to fibronectin's RGD-synergy site.

Klaus Schulten, Viola Vogel, K. Schulten, 2002, Matrix biology : journal of the International Society for Matrix Biology.

Forced unfolding of the fibronectin type III module reveals a tensile molecular recognition switch.

K Schulten, K. Schulten, Hui Lu, 1999, Proceedings of the National Academy of Sciences of the United States of America.

Recombination of radical pairs in high magnetic fields: A path integral–Monte Carlo treatment

Klaus Schulten, Irving R. Epstein, K. Schulten, 1979 .

Quenching protein dynamics interferes with HIV capsid maturation

K. Schulten, A. Gronenborn, Peijun Zhang, 2017, Nature Communications.

Dynamic profiling of double-stranded RNA binding proteins

K. Schulten, S. Myong, H. Koh, 2015, Nucleic acids research.

Recognition of methylated DNA through methyl-CpG binding domain proteins

K. Schulten, C. Chipot, X. Zou, 2011, Nucleic acids research.

Supplementary Material Cytosine Methylation Alters DNA Mechanical Properties

Klaus Schulten, Hermann E. Gaub, K. Schulten, 2011 .

Forced dissociation of the strand dimer interface between C-cadherin ectodomains.

K. Schulten, D. Leckband, M. Bayas, 2004, Mechanics & chemistry of biosystems : MCB.

Oligomerization state of photosynthetic core complexes is correlated with the dimerization affinity of a transmembrane helix.

Klaus Schulten, Christophe Chipot, Alessandro Senes, 2011, Journal of the American Chemical Society.

Characterization of a conical intersection between the ground and first excited state for a retinal analog

K. Schulten, T. Martínez, M. Ben‐Nun, 2000 .

Molecular origin of the hierarchical elasticity of titin: simulation, experiment, and theory.

Klaus Schulten, Johan Strümpfer, Jen Hsin, 2011, Annual review of biophysics.

Molecular mechanisms of cellular mechanics.

Klaus Schulten, Mu Gao, Elizabeth Villa, 2006, Physical chemistry chemical physics : PCCP.

Unfolding of titin domains studied by molecular dynamics simulations

Klaus Schulten, Hui Lu, Mu Gao, 2002, Journal of Muscle Research & Cell Motility.

Simulated refolding of stretched titin immunoglobulin domains.

K Schulten, K. Schulten, M. Gao, 2001, Biophysical journal.

Steered molecular dynamics simulation of conformational changes of immunoglobulin domain I27 interprete atomic force microscopy observations

Klaus Schulten, Hui Lu, K. Schulten, 1999 .

Electrically Tunable Quenching of DNA Fluctuations in Biased Solid-State Nanopores.

Klaus Schulten, Jean-Pierre Leburton, K. Schulten, 2016, ACS nano.

Tunable graphene quantum point contact transistor for DNA detection and characterization

K. Schulten, J. Leburton, A. Girdhar, 2015, Nanotechnology.

Electronic detection of dsDNA transition from helical to zipper conformation using graphene nanopores

K. Schulten, J. Leburton, A. Girdhar, 2014, Nanotechnology.

Association of nuclear pore FG-repeat domains to NTF2 import and export complexes.

K. Schulten, Timothy A. Isgro, 2007, Journal of molecular biology.

Evolution of metabolisms: a new method for the comparison of metabolic pathways

Klaus Schulten, Christian V. Forst, K. Schulten, 1999, RECOMB.

Substrate Recognition and Specificity of Double-Stranded RNA Binding Proteins

K. Schulten, S. Myong, H. Koh, 2014, Biochemistry.

How directional translocation is regulated in a DNA helicase motor.

Klaus Schulten, Taekjip Ha, Jin Yu, 2007, Biophysical journal.

PcrA helicase, a prototype ATP-driven molecular motor.

K. Schulten, M. Dittrich, 2006, Structure.

Contributions of Charged Residues in Structurally Dynamic Capsid Surface Loops to Rous Sarcoma Virus Assembly

K. Schulten, M. Bewley, Tam-Linh N Nguyen, 2016, Journal of Virology.

Modeling DNA loops using the theory of elasticity.

Klaus Schulten, L Mahadevan, Alexander Balaeff, 2003, Physical review. E, Statistical, nonlinear, and soft matter physics.

Multiscale Method for Simulating Protein-DNA Complexes

Klaus Schulten, L. Mahadevan, Elizabeth Villa, 2004, Multiscale Model. Simul..

Exploring fast electron transfer processes by magnetic fields.

K. Schulten, A. Weller, 1978, Biophysical Journal.

Structure prediction of a complex between the chromosomal protein HMG‐D and DNA

K. Schulten, A. Balaeff, M. Churchill, 1998, Proteins.

Detection and Quantification of Methylation in DNA using Solid-State

K. Schulten, R. Bashir, F. Kosari, 2013 .

Third Generation DNA Sequencing with a Nanopore

Aleksei Aksimentiev, Jan Scrimgeour, Jeffrey Comer, 2011 .

Structure of Monomeric Yeast and Mammalian Sec61 Complexes Interacting with the Translating Ribosome

Klaus Schulten, Eric Westhof, Shashi Bhushan, 2009, Science.

Macrolide antibiotics allosterically predispose the ribosome for translation arrest

Klaus Schulten, Maido Remm, Gemma Catherine Atkinson, 2014, Proceedings of the National Academy of Sciences.

Intrinsic Stepwise Translocation of Stretched ssDNA in Graphene Nanopores

K. Schulten, J. Leburton, Hu Qiu, 2015, Nano letters.

Stretching DNA using the electric field in a synthetic nanopore.

Aleksei Aksimentiev, Klaus Schulten, Chuen Ho, 2005, Nano letters.

Graphene quantum point contact transistor for DNA sensing

Klaus Schulten, Chaitanya Sathe, Jean-Pierre Leburton, 2013, Proceedings of the National Academy of Sciences.

Nanoelectromechanics of methylated DNA in a synthetic nanopore.

K Schulten, A. Feinberg, K. Schulten, 2009, Biophysical journal.

Dissecting the molecular origins of specific protein-nucleic acid recognition: hydrostatic pressure and molecular dynamics.

Klaus Schulten, Dorina Kosztin, K. Schulten, 2002, Biophysical journal.

Evolution of Metabolisms: A New Method for the Comparison of Metabolic Pathways Using Genomics Information

Klaus Schulten, Christian V. Forst, K. Schulten, 1999, J. Comput. Biol..

Chemomechanical Coupling in Hexameric Protein-Protein Interfaces Harnesses Energy within V-Type ATPases.

K. Schulten, C. Chipot, A. Singharoy, 2017, Journal of the American Chemical Society.

Signaling mechanisms of LOV domains: new insights from molecular dynamics studies

Peter L. Freddolino, K. Schulten, K. Gardner, 2013, Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology.

Dynamic switching mechanisms in LOV1 and LOV2 domains of plant phototropins.

Peter L. Freddolino, K. Schulten, M. Dittrich, 2006, Biophysical journal.

The p7 Protein of Hepatitis C Virus Forms Structurally Plastic, Minimalist Ion Channels

Klaus Schulten, Christophe Chipot, François Penin, 2012, PLoS Comput. Biol..

Structural insights into the functional cycle of the ATPase module of the 26S proteasome

Klaus Schulten, Friedrich Förster, Florian Beck, 2017, Proceedings of the National Academy of Sciences.

Flexible interwoven termini determine the thermal stability of thermosomes

K. Schulten, F. Sun, Yanxin Liu, 2013, Protein & Cell.

Atomic Model of Rabbit Hemorrhagic Disease Virus by Cryo-Electron Microscopy and Crystallography

Klaus Schulten, Jun Ma, Kai Zhang, 2013, PLoS pathogens.

Molecular Dynamics Simulations Suggest that Electrostatic Funnel Directs Binding of Tamiflu to Influenza N1 Neuraminidases

Klaus Schulten, Ly Le, David J. Hardy, 2010, PLoS Comput. Biol..

Structure of the human 26S proteasome at a resolution of 3.9 Å

Klaus Schulten, Friedrich Förster, Florian Beck, 2016, Proceedings of the National Academy of Sciences.

Effects of Cytosine Hydroxymethylation on Dna Strand Separation

Klaus Schulten, Hermann E Gaub, K. Schulten, 2022 .

Using VMD: An Introductory Tutorial

John E. Stone, Anton Arkhipov, Klaus Schulten, 2008, Current protocols in bioinformatics.

Mature HIV-1 capsid structure by cryo-electron microscopy and all-atom molecular dynamics

Klaus Schulten, Jin-Woo Ahn, Xin Meng, 2013, Nature.

Stability and dynamics of virus capsids described by coarse-grained modeling.

Klaus Schulten, Peter L. Freddolino, Peter L Freddolino, 2006, Structure.

Mechanical strength of the titin Z1Z2-telethonin complex.

Klaus Schulten, Mu Gao, Matthias Wilmanns, 2006, Structure.

Overall energy conversion efficiency of a photosynthetic vesicle

Klaus Schulten, Melih Sener, Abhishek Singharoy, 2016, eLife.

Assembly of lipids and proteins into lipoprotein particles.

Klaus Schulten, Peter L. Freddolino, Peter L Freddolino, 2007, The journal of physical chemistry. B.

Nascent peptide assists the ribosome in recognizing chemically distinct small molecules

K. Schulten, D. Klepacki, A. Mankin, 2016, Nature chemical biology.

Identification of Ubiquinol Binding Motifs at the Qo-Site of the Cytochrome bc1 Complex

Klaus Schulten, Antony R. Crofts, Ilia A. Solov’yov, 2014, The journal of physical chemistry. B.

The mechanism of ubihydroquinone oxidation at the Qo-site of the cytochrome bc1 complex.

Klaus Schulten, Christopher B. Harrison, K. Schulten, 2013, Biochimica et biophysica acta.

Molecular and stochastic dynamics of proteins.

M Karplus, K Schulten, W Nadler, 1987, Proceedings of the National Academy of Sciences of the United States of America.

GPU/CPU Algorithm for Generalized Born/Solvent-Accessible Surface Area Implicit Solvent Calculations.

James C. Phillips, Klaus Schulten, James C Phillips, 2012, Journal of chemical theory and computation.

Molecular dynamics study of glucocorticoid receptor–DNA binding

K Schulten, K. Schulten, T. Bishop, 1996, Proteins.

Computational investigation of DNA detection using graphene nanopores.

Klaus Schulten, Chaitanya Sathe, Jean-Pierre Leburton, 2011, ACS nano.

Modeling transport through synthetic nanopores

K. Schulten, A. Aksimentiev, J. Comer, 2009, IEEE Nanotechnology Magazine.

Simulating biomolecules in synthetic nanopores

K. Schulten, A. Aksimentiev, J. Comer, 2009 .

Beyond the gene chip

Aleksei Aksimentiev, Klaus Schulten, William M. Mansfield, 2005, Bell Labs Technical Journal.

Extending molecular modeling methodology to study insertion of membrane nanopores.

Klaus Schulten, Aleksij Aksimentiev, K. Schulten, 2004, Proceedings of the National Academy of Sciences of the United States of America.

A Unique Sugar-binding Site Mediates the Distinct Anti-influenza Activity of Pig Surfactant Protein D*

K. Schulten, M. Rynkiewicz, B. Seaton, 2012, The Journal of Biological Chemistry.

Three-dimensional architecture of membrane-embedded MscS in the closed conformation.

K. Schulten, B. Roux, M. Sotomayor, 2008, Journal of molecular biology.

NAMD: a Parallel, Object-Oriented Molecular Dynamics Program

Laxmikant V. Kalé, Klaus Schulten, Robert D. Skeel, 1996, Int. J. High Perform. Comput. Appl..

Robustness and Optimality of Light Harvesting in Cyanobacterial Photosystem I

K. Schulten, T. Ritz, D. Lu, 2002, physics/0207070.

When light falls in LOV: a quantum mechanical/molecular mechanical study of photoexcitation in Phot-LOV1 of Chlamydomonas reinhardtii.

Peter L. Freddolino, K. Schulten, M. Dittrich, 2005, The journal of physical chemistry. B.

Structure and dynamics of calmodulin in solution.

K Schulten, H Weinstein, W Wriggers, 1998, Biophysical journal.

GPU-accelerated molecular modeling coming of age.

Klaus Schulten, David J. Hardy, John E. Stone, 2010, Journal of molecular graphics & modelling.

Study of Polymer Dynamics by Magnetic Field-Dependent Biradical Reactions

K. Schulten, R. Bittl, 1986 .

Topology-conserving maps for learning visuo-motor-coordination

Klaus Schulten, Helge J. Ritter, Thomas Martinetz, 1989, Neural Networks.

Calculation of Lipid-Bilayer Permeabilities Using an Average Force.

K. Schulten, C. Chipot, J. Comer, 2014, Journal of chemical theory and computation.

Dynamic allostery governs cyclophilin A–HIV capsid interplay

K. Schulten, C. Langmead, A. Gronenborn, 2015, Proceedings of the National Academy of Sciences.

Probing a structural model of the nuclear pore complex channel through molecular dynamics.

Klaus Schulten, K. Schulten, Lingling Miao, 2010, Biophysical journal.

K. Schulten, Ling-E. Miao, 2009, Structure.

11 Quantum Biology of Retinal

K. Schulten, S. Hayashi, 2012 .

Biological visuo-motor control of a pneumatic robot arm

Klaus Schulten, M. Zeller, K. R. Wallace, 1995 .

Molecular Dynamics Simulations of Forced Unbending of Integrin αVβ3

Klaus Schulten, Wei Chen, Cheng Zhu, 2011, PLoS Comput. Biol..

A Comparison between a Neural Network Model for the Formation of Brain Maps and Experimental Data

Klaus Schulten, Klaus Obermayer, Gary G. Blasdel, 1991, NIPS.

Continuous fluorescence microphotolysis: A sensitive method for study of diffusion processes in single cells.

K Schulten, K. Schulten, A. Brünger, 1981, Proceedings of the National Academy of Sciences of the United States of America.

Mechanism of substrate translocation by a ring-shaped ATPase motor at millisecond resolution.

Klaus Schulten, Wen Ma, K. Schulten, 2015, Journal of the American Chemical Society.

Quantum and classical dynamics simulations of ATP hydrolysis in solution.

Christopher B. Harrison, K. Schulten, 2012, Journal of chemical theory and computation.

Domain motion of individual F1-ATPase β-subunits during unbiased molecular dynamics simulations.

Klaus Schulten, Barry Isralewitz, Markus Dittrich, 2011, The journal of physical chemistry. A.

Possible pathway for ubiquinone shuttling in Rhodospirillum rubrum revealed by molecular dynamics simulation.

K. Schulten, C. Tietz, J. Wrachtrup, 2007, Biophysical journal.

Large scale simulation of protein mechanics and function.

Barry Isralewitz, James C. Phillips, Klaus Schulten, 2003, Advances in protein chemistry.

Mechanism for the Regulated Control of Bacterial Transcription Termination by a Universal Adaptor Protein.

K. Schulten, J. Berger, Andreas Martin, 2018, Molecular cell.

CHARMM-GUI PACE CG Builder for Solution, Micelle, and Bilayer Coarse-Grained Simulations

Klaus Schulten, Xi Cheng, Wei Han, 2014, J. Chem. Inf. Model..

Multiple probes reveal a native-like intermediate during low-temperature refolding of ubiquitin.

K. Schulten, M. Gruebele, H. Kihara, 2004, Journal of Molecular Biology.

Elastic Rod Model of a DNA Loop in the Lac Operon

Klaus Schulten, Lakshminarayanan Mahadevan, Alexander Balaeff, 1999 .

Quantum theory of angular momentum coupling in reactive collisions

K. Schulten, R. Gordon, 1976 .

Semistochastic approach to many electron systems

P. Tavan, K. Schulten, M. Grossjean, 1992 .

Computer modeling in biotechnology: a partner in development.

Aleksei Aksimentiev, Aruna Rajan, Jeffrey Comer, 2008, Methods in molecular biology.

Molecular insights into the membrane-associated phosphatidylinositol 4-kinase IIα

K. Schulten, Zhen Gao, F. Sun, 2014, Nature Communications.

Elucidation of Lipid Binding Sites on Lung Surfactant Protein A Using X-ray Crystallography, Mutagenesis, and Molecular Dynamics Simulations.

Klaus Schulten, Boon Chong Goh, K. Schulten, 2016, Biochemistry.

Proton conduction in linear hydrogen-bonded systems

K. Schulten, E. Knapp, Z. Schulten, 1980 .

DNA target sequence identification mechanism for dimer-active protein complexes

K. Schulten, W. M. Huang, Y. Chemla, 2012, Nucleic acids research.

BioCoRE: A Collaboratory for Structural Biology

Laxmikant V. Kale, Jesús A. Izaguirre, William Humphrey, 2000 .

Molecular dynamics-based refinement and validation for sub-5 Å cryo-electron microscopy maps

Klaus Schulten, Jianhua Zhao, John E Stone, 2016, eLife.

Symmetry-restrained flexible fitting for symmetric EM maps.

Klaus Schulten, Kwok-Yan Chan, James Gumbart, 2011, Structure.

Protein domain movements: detection of rigid domains and visualization of hinges in comparisons of atomic coordinates

K Schulten, W Wriggers, K. Schulten, 1997, Proteins.

Parallel Generalized Born Implicit Solvent Calculations with NAMD.

James C. Phillips, Klaus Schulten, James C Phillips, 2011, Journal of chemical theory and computation.

Structural Insight into Nascent Polypeptide Chain–Mediated Translational Stalling

Klaus Schulten, Marco Gartmann, Thomas Becker, 2009, Science.

Steered Molecular Dynamics

Klaus Schulten, Hui Lu, Barry Isralewitz, 1999, Computational Molecular Dynamics.

Molecular dynamics studies of the archaeal translocon.

Klaus Schulten, James Gumbart, K. Schulten, 2006, Biophysical journal.

Generalized Verlet Algorithm for Efficient Molecular Dynamics Simulations with Long-range Interactions

Klaus Schulten, Helmut Grubmüller, H. Heller, 1991 .

Semiclassical approximations to 3j- and 6j-coefficients for quantum mechanical coupling of angular momenta An inverse problem in statistical mechanics Direct determination of the Iwasawa decomposition for noncompact

Klaus Schulten, Mark Fannes, Roy G. Gordon, 1975 .

Screening of Water Dipoles Inside Finite-Length Armchair Carbon Nanotubes

Klaus Schulten, Slava V. Rotkin, Umberto Ravaioli, 2004, 2004 Abstracts 10th International Workshop on Computational Electronics.

Electronic structure and dielectric behavior of finite-length single-walled carbon nanotubes

K. Schulten, D. Lu, Umberto Ravaioli, 2004, 4th IEEE Conference on Nanotechnology, 2004..

Energy transfer between carotenoids and bacteriochlorophylls in light-harvesting complex II of purple bacteria

Klaus Schulten, Thorsten Ritz, Ana Damjanović, 1999 .

Excitation transfer in the peridinin-chlorophyll-protein of Amphidinium carterae.

K Schulten, K. Schulten, T. Ritz, 2000, Biophysical journal.

Reactions governed by a binomial redistribution process—The ehrenfest urn problem

K. Schulten, A. Szabó, Z. Schulten, 1980 .

Gate-modulated graphene quantum point contact device for DNA sensing

K. Schulten, J. Leburton, A. Girdhar, 2014, Journal of computational electronics.

Gate-modulated graphene quantum point contact device for DNA sensing

K. Schulten, J. Leburton, A. Girdhar, 2014, Journal of Computational Electronics.

Propagation of Chemical Waves in Discrete Excitable Media: Anisotropic and Isotropic Wave Fronts

Klaus Schulten, Christian Kurrer, K. Schulten, 1991 .

Lectures in Theoretical Biophysics

Klaus Schulten, Ioan Kosztin, K. Schulten, 2015 .

Separation of photo-induced radical pair in cryptochrome to a functionally critical distance

K. Schulten, T. Domratcheva, I. Solov’yov, 2014, Scientific Reports.

Open Quantum Dynamics Calculations with the Hierarchy Equations of Motion on Parallel Computers.

Klaus Schulten, Johan Strümpfer, K. Schulten, 2012, Journal of chemical theory and computation.

Molecular Dynamics Methods for Bioelectronic Systems in Photosynthesis

K. Schulten, I. Kosztin, 2008 .

Magnetic field effects in Arabidopsis thaliana cryptochrome-1.

Danielle E. Chandler, K. Schulten, I. Solov’yov, 2007, Biophysical journal.

Electrostatic Control of Electron Transfer in the Photosynthetic Reaction Center of Rhodopseudomonas viridis

J. Deisenhofer, K. Schulten, H. Michel, 1988 .

2 The Generic Model : Two-State Quantum System Coupled to an Oscillator

K. Schulten, 2022 .

A highly tilted membrane configuration for the prefusion state of synaptobrevin.

Andrew E. Blanchard, K. Schulten, E. Tajkhorshid, 2014, Biophysical journal.

Theoretical and computational investigation of flagellin translocation and bacterial flagellum growth.

Klaus Schulten, Wen Ma, K. Schulten, 2011, Biophysical journal.

Excitation migration in trimeric cyanobacterial photosystem I.

Klaus Schulten, Petra Fromme, Ana Damjanovic, 2004, The Journal of chemical physics.

Comparison of the light-harvesting networks of plant and cyanobacterial photosystem I.

Klaus Schulten, Petra Fromme, Nathan Nelson, 2005, Biophysical journal.

Structural mechanism of voltage-dependent gating in an isolated voltage-sensing domain

Klaus Schulten, Benoît Roux, Eduardo Perozo, 2013, Nature Structural &Molecular Biology.

Adapting a message-driven parallel application to GPU-accelerated clusters

Klaus Schulten, John E. Stone, James C. Phillips, 2008, 2008 SC - International Conference for High Performance Computing, Networking, Storage and Analysis.

NOISE INDUCED LIMIT CYCLES OF THE BONHOEFFER-VAN DER POL MODEL OF NEURAL PULSES.

Klaus Schulten, Herbert R. Treutlein, K. Schulten, 1985 .

Decrypting cryptochrome: revealing the molecular identity of the photoactivation reaction.

K. Schulten, T. Domratcheva, I. Solov’yov, 2012, Journal of the American Chemical Society.

Reaction kinetics and mechanism of magnetic field effects in cryptochrome.

K. Schulten, I. Solov’yov, 2011, The journal of physical chemistry. B.

Acuity of a cryptochrome and vision-based magnetoreception system in birds.

K. Schulten, H. Mouritsen, I. Solov’yov, 2010, Biophysical journal.

Understanding how birds navigate

K. Schulten, I. Solov’yov, 2009 .

Exploring the possibilities for radical pair effects in cryptochrome

Danielle E. Chandler, K. Schulten, I. Solov’yov, 2008, Plant signaling & behavior.

A perturbation treatment of oscillating magnetic fields in the radical pair mechanism using the Liouville equation

K. Schulten, J. Canfield, R. Belford, 1995 .

Model for a physiological magnetic compass

K. Schulten, A. Windemuth, 1986 .

Ensemble averaged spin pair dynamics of doublet and triplet molecules

K. Schulten, 1984 .

Magnetic Field Effects in Chemistry and Biology

Klaus Schulten, K. Schulten, 1982 .

Cryo-electron microscopy modeling by the molecular dynamics flexible fitting method.

Klaus Schulten, Kwok-Yan Chan, Eduard Schreiner, 2012, Biopolymers.

Molecular dynamics of EF‐G during translocation

Klaus Schulten, Joachim Frank, Leonardo G. Trabuco, 2011, Proteins.

Structural insights into cognate versus near‐cognate discrimination during decoding

Klaus Schulten, Jianlin Lei, Joachim Frank, 2011, The EMBO journal.

High-performance scalable molecular dynamics simulations of a polarizable force field based on classical Drude oscillators in NAMD.

Klaus Schulten, Alexander D. MacKerell, James C. Phillips, 2011, The journal of physical chemistry letters.

The mechanism of proton exclusion in aquaporin channels

K. Schulten, G. Voth, E. Tajkhorshid, 2004, Proteins.

Erratum: Generalized moment expansion for observables of stochastic processes in dimensions d > 1: Application to Mössbauer spectra of proteins [J. Chem. Phys. 84, 4015 (1986)]

K. Schulten, W. Nadler, 1987 .

Self-assembly of photosynthetic membranes.

Klaus Schulten, Melih Sener, Christopher B Harrison, 2010, Chemphyschem : a European journal of chemical physics and physical chemistry.

Physical Principles of Efficient Excitation Transfer in Light Harvesting

K. Schulten, M. Sener, 2005 .

General random matrix approach to account for the effect of static disorder on the spectral properties of light harvesting systems.

K. Schulten, M. Sener, 2002, Physical review. E, Statistical, nonlinear, and soft matter physics.

Kinetics of Excitation Migration and Trapping in the Photosynthetic Unit of Purple Bacteria

K. Schulten, T. Ritz, Sanghyun Park, 2001 .

14 From Simplicity to Complexity and Back * Function , Architecture , and Mechanism of Light-harvesting Systems in Photosynthetic Bacteria

K. Schulten, 1999 .

Pigment Organization and Transfer of Electronic Excitation in the Photosynthetic Unit of Purple Bacteria

Klaus Schulten, Thorsten Ritz, K. Schulten, 1997 .

Membrane Sculpting by F-BAR Domains Studied by Molecular Dynamics Simulations

Klaus Schulten, Hang Yu, K. Schulten, 2013, PLoS Comput. Biol..

Squeezing protein shells: how continuum elastic models, molecular dynamics simulations, and experiments coalesce at the nanoscale.

K. Schulten, W. Roos, G. Wuite, 2010, Biophysical journal.

University of Groningen Squeezing protein shells: How continuum elastic models, molecular dynamics simulations, and experiments coalesce at the nanoscale Roos,

K. Schulten, W. Roos, G. Wuite, 2010 .

Membrane-bending mechanism of amphiphysin N-BAR domains.

Klaus Schulten, Ying Yin, K. Schulten, 2009, Biophysical journal.

Elucidating the mechanism behind irreversible deformation of viral capsids.

Klaus Schulten, K. Schulten, W. Roos, 2009, Biophysical journal.

Simulations of membrane tubulation by lattices of amphiphysin N-BAR domains.

Klaus Schulten, Ying Yin, K. Schulten, 2009, Structure.

Application of Residue-Based and Shape-Based Coarse-Graining to Biomolecular Simulations

Klaus Schulten, Peter L. Freddolino, K. Schulten, 2008 .

Four-scale description of membrane sculpting by BAR domains.

Klaus Schulten, Ying Yin, K. Schulten, 2008, Biophysical journal.

Assembly of lipoprotein particles revealed by coarse-grained molecular dynamics simulations.

Klaus Schulten, Peter L. Freddolino, Peter L Freddolino, 2007, Journal of structural biology.

Coarse grained protein-lipid model with application to lipoprotein particles.

Klaus Schulten, Peter L. Freddolino, Peter L Freddolino, 2006, The journal of physical chemistry. B.

Structural characterization of mRNA-tRNA translocation intermediates

Klaus Schulten, Joachim Frank, Hstau Y. Liao, 2012, Proceedings of the National Academy of Sciences.

The role of L1 stalk-tRNA interaction in the ribosome elongation cycle.

Klaus Schulten, Zaida Ann Luthey-Schulten, Taekjip Ha, 2010, Journal of molecular biology.

Self-organizing maps: ordering, convergence properties and energy functions

Klaus Schulten, Klaus Obermayer, E. Erwin, 1992, Biological Cybernetics.

GPU Algorithms for Molecular Modeling

Klaus Schulten, John E. Stone, Barry Isralewitz, 2010, Scientific Computing with Multicore and Accelerators.

Atoms to Phenotypes: Molecular Design Principles of Cellular Energy Metabolism

K. Schulten, J. E. Stone, C. Chipot, 2019, Cell.

Energy transfer dynamics in an RC–LH1–PufX tubular photosynthetic membrane

Klaus Schulten, Melih Sener, Pu Qian, 2010, New journal of physics.

MDScope - a visual computing environment for structural biology

Laxmikant V. Kale, Klaus Schulten, Mark E. Nelson, 1995 .

Molecular dynamics study of MscL interactions with a curved lipid bilayer.

Grischa R. Meyer, K. Schulten, J. Gullingsrud, 2006, Biophysical journal.

Ribosome-induced changes in elongation factor Tu conformation control GTP hydrolysis

Klaus Schulten, Joachim Frank, Jayati Sengupta, 2009, Proceedings of the National Academy of Sciences.

Nucleotide-dependent movements of the kinesin motor domain predicted by simulated annealing.

K Schulten, W Wriggers, K. Schulten, 1998, Biophysical journal.

Chapter 11 Molecular Modeling of the Structural Properties and Formation of High-Density Lipoprotein Particles

Peter L. Freddolino, K. Schulten, A. Arkhipov, 2008 .

Integration of energy and electron transfer processes in the photosynthetic membrane of Rhodobacter sphaeroides.

Klaus Schulten, Melih Sener, Pu Qian, 2014, Biochimica et biophysica acta.

Membrane curvature induced by aggregates of LH2s and monomeric LH1s.

Danielle E. Chandler, K. Schulten, C. Chipot, 2009, Biophysical journal.

Protein-induced membrane curvature investigated through molecular dynamics flexible fitting.

Klaus Schulten, Pu Qian, James Gumbart, 2009, Biophysical journal.

O2 migration pathways are not conserved across proteins of a similar fold.

Klaus Schulten, Jordi Cohen, K. Schulten, 2007, Biophysical journal.

Flow-induced beta-hairpin folding of the glycoprotein Ibalpha beta-switch.

Klaus Schulten, K. Schulten, X. Zou, 2010, Biophysical journal.

Stability and dynamics of G-actin: back-door water diffusion and behavior of a subdomain 3/4 loop.

K Schulten, W Wriggers, K. Schulten, 1997, Biophysical journal.

Secondary and tertiary structure elasticity of titin Z1Z2 and a titin chain model.

Klaus Schulten, Olga Mayans, Jen Hsin, 2007, Biophysical journal.

Calculation of the gating charge for the Kv1.2 voltage-activated potassium channel.

Klaus Schulten, Benoît Roux, Vladimir Yarov-Yarovoy, 2010, Biophysical journal.

GPU acceleration of cutoff pair potentials for molecular modeling applications

Klaus Schulten, John E. Stone, Wen-mei W. Hwu, 2008, CF '08.

Molecular modeling of swine influenza A / H 1 N 1 , Spanish H 1 N 1 , and avian H 5 N 1 flu N 1 neuraminidases bound to Tamiflu and Relenza

K. Schulten, T. Truong, Eric H. Lee, 2017 .

Molecular modeling of swine influenza A/H1N1, Spanish H1N1, and avian H5N1 flu N1 neuraminidases bound to Tamiflu and Relenza

K. Schulten, T. Truong, Ly Le, 2011, PLoS currents.

Flow-induced structural transition in the beta-switch region of glycoprotein Ib.

Klaus Schulten, Jizhong Lou, Cheng Zhu, 2008, Biophysical journal.

Immersive Molecular Visualization with Omnidirectional Stereoscopic Ray Tracing and Remote Rendering

Klaus Schulten, William R. Sherman, John E. Stone, 2016, 2016 IEEE International Parallel and Distributed Processing Symposium Workshops (IPDPSW).

NAMD goes quantum: An integrative suite for QM/MM simulations

Klaus Schulten, Frank Neese, Maximilian Scheurer, 2018, Nature Methods.

How hormone receptor-DNA binding affects nucleosomal DNA: the role of symmetry.

K Schulten, K. Schulten, T. Bishop, 1997, Biophysical journal.

Diffusional edge enhancement observed by NMR in thin glass capillaries

K. Schulten, S. Blackband, E. Hsu, 1992 .

Maturation of high-density lipoproteins

K. Schulten, S. Sligar, A. Shih, 2009, Journal of The Royal Society Interface.

Molecular models need to be tested: the case of a solar flares discoidal HDL model.

K. Schulten, S. Sligar, A. Shih, 2008, Biophysical journal.

High performance computation and interactive display of molecular orbitals on GPUs and multi-core CPUs

Klaus Schulten, John E. Stone, Wen-mei W. Hwu, 2009, GPGPU-2.

Molecular dynamics simulation on the connection machine

Klaus Schulten, Andreas Windemuth, K. Schulten, 1991 .

Adaptive Multilevel Splitting Method for Molecular Dynamics Calculation of Benzamidine-Trypsin Dissociation Time.

Klaus Schulten, Tony Lelièvre, Ivan Teo, 2016, Journal of chemical theory and computation.

Computational Biology on Massively Parallel Machines

Klaus Schulten, K. Schulten, 1991, ACPC.

Molecular dynamics simulation on a parallel computer.

Helmut Grubmüller, Klaus Schulten, H. Heller, 1990 .

The Mechanical Stability of the Titin Z 1 Z 2 / Telethonin Complex revealed by Steered Molecular Dynamics Simulations

K. Schulten, M. Gao, M. Wilmanns, 2005 .

Multiple-Replica Strategies for Free-Energy Calculations in NAMD: Multiple-Walker Adaptive Biasing Force and Walker Selection Rules.

Klaus Schulten, James C. Phillips, Christophe Chipot, 2014, Journal of chemical theory and computation.

CryoEM structure of MxB reveals a novel oligomerization interface critical for HIV restriction

A. Engelman, K. Schulten, Peijun Zhang, 2017, Science Advances.

Noise-driven temporal association in neural networks

Joachim M. Buhmann, Klaus Schulten, J. Buhmann, 1987 .

QwikMD — Integrative Molecular Dynamics Toolkit for Novices and Experts

Klaus Schulten, John E. Stone, James C. Phillips, 2016, Scientific Reports.

High Performance Molecular Visualization: In-Situ and Parallel Rendering with EGL

Klaus Schulten, Robert Sisneros, Peter Messmer, 2016, 2016 IEEE International Parallel and Distributed Processing Symposium Workshops (IPDPSW).

Going beyond Clustering in MD Trajectory Analysis: An Application to Villin Headpiece Folding

Klaus Schulten, Aruna Rajan, Peter L. Freddolino, 2010, PloS one.

Vector Quantization Algorithm for Time Series Prediction and Visuo-Motor Control of Robots

Thomas Martinetz, Klaus Schulten, Jörg A. Walter, 1991, Wissensbasierte Systeme.

Observation of Complete Pressure-Jump Protein Refolding in Molecular Dynamics Simulation and Experiment

Maxim B. Prigozhin, K. Schulten, M. Gruebele, 2014, Journal of the American Chemical Society.

K. Schulten, M. Gruebele, W. Yang, 2004 .

A glycophorin A-like framework for the dimerization of photosynthetic core complexes.

Klaus Schulten, Christophe Chipot, Jen Hsin, 2009, Journal of the American Chemical Society.

Formation of salt bridges mediates internal dimerization of myosin VI medial tail domain.

Klaus Schulten, Paul R Selvin, Jen Hsin, 2010, Structure.

Biradical spin dynamics with distance-dependent exchange interaction and electron transfer efficiency

K. Schulten, R. Bittl, 1990 .

The Water Permeability and Pore Entrance Structure of Aquaporin-4 Depend on Lipid Bilayer Thickness.

K. Schulten, T. McIntosh, Zhe Wu, 2016, Biophysical journal.

Oxygen and proton pathways in cytochrome c oxidase

K Schulten, I. Hofacker, K. Schulten, 1998, Proteins.

Length-dependent optical effects in single walled carbon nanotubes.

K. Schulten, M. Strano, D. Heller, 2008, The journal of physical chemistry. B.

Finite-Size Effect and Wall Polarization in a Carbon Nanotube Channel

Klaus Schulten, Yan Li, Umberto Ravaioli, 2004 .

Ion conduction through MscS as determined by electrophysiology and simulation.

Klaus Schulten, Eduardo Perozo, Marcos Sotomayor, 2007, Biophysical journal.

Dynamics of K+ ion conduction through Kv1.2.

Klaus Schulten, Emad Tajkhorshid, Fatemeh Khalili-Araghi, 2006, Biophysical journal.

Self-organizing maps: stationary states, metastability and convergence rate

Klaus Schulten, Klaus Obermayer, E. Erwin, 1992, Biological Cybernetics.

Excited state dynamics in photosynthetic reaction center and light harvesting complex 1.

Klaus Schulten, Johan Strümpfer, K. Schulten, 2012, The Journal of chemical physics.

Excitation energy trapping by the reaction center of Rhodobacter Sphaeroides

Klaus Schulten, Thorsten Ritz, K. Schulten, 2000 .

Using Tcl for molecular visualization and analysis.

K Schulten, A Dalke, K. Schulten, 1997, Pacific Symposium on Biocomputing. Pacific Symposium on Biocomputing.

Spectroscopic determinants in the reaction center of rhodopseudomonas viridis.

K. Schulten, B. Honig, J. Eccles, 1988, Biophysical journal.

Role of hydrogen-bond network in energy storage of bacteriorhodopsin's light-driven proton pump revealed by ab initio normal-mode analysis.

K. Schulten, E. Tajkhorshid, S. Hayashi, 2004, Journal of the American Chemical Society.

Molecular dynamics and experimental investigation of H(2) and O(2) diffusion in [Fe]-hydrogenase.

K Schulten, M Posewitz, K. Schulten, 2005, Biochemical Society transactions.

Molecular dynamics study of a membrane - Water interface

Klaus Schulten, K. Schulten, F. Zhou, 1995 .

Constant-pH Molecular Dynamics Simulations for Large Biomolecular Systems.

Klaus Schulten, James C. Phillips, Sunhwan Jo, 2017, Journal of chemical theory and computation.

Ligand migration and cavities within Scapharca Dimeric HbI: studies by time-resolved crystallo-graphy, Xe binding, and computational analysis.

K. Schulten, R. Pahl, J. Cohen, 2009, Structure.

Detection and mapping of DNA methylation with 2D material nanopores

Klaus Schulten, Jean-Pierre Leburton, Aditya Sarathy, 2017, npj 2D Materials and Applications.

A model for the resistance of the proton channel formed by the proteolipid of ATPase

K. Schulten, K. Schulten, Z. Schulten, 2004, European Biophysics Journal.

Molecular Basis of Drug Resistance in A/H1N1 Virus

Klaus Schulten, Fernando D. González Nilo, Ariela Vergara Jaque, 2012, J. Chem. Inf. Model..

Tuning the mechanical stability of fibronectin type III modules through sequence variations.

K. Schulten, M. Gao, V. Vogel, 2004, Structure.

Molecular Dynamic Simulation of Immobilized Artificial Membranes

K. Schulten, C. Pidgeon, Qing Sheng, 1995 .

Fast pressure-jump all-atom simulations and experiments reveal site-specific protein dehydration-folding dynamics

Maxim B. Prigozhin, K. Schulten, M. Gruebele, 2019, Proceedings of the National Academy of Sciences of the United States of America.

Molecular Dynamics Study of a Sequence Specific Protein-DNA Interaction

Klaus Schulten, Thomas C. Bishop, K. Schulten, 1994 .

Structural determinants of lateral gate opening in the protein translocon.

K. Schulten, J. Gumbart, 2007, Biochemistry.

Juxtaposing density matrix and classical path-based wave packet dynamics.

K. Schulten, U. Kleinekathöfer, J. Strümpfer, 2012, The Journal of chemical physics.

Water and proton conduction through carbon nanotubes as models for biological channels.

Klaus Schulten, Fangqiang Zhu, K. Schulten, 2003, Biophysical journal.

Quantitative Characterization of Domain Motions in Molecular Machines.

Klaus Schulten, Joachim Frank, Suvrajit Maji, 2017, The journal of physical chemistry. B.

CryoEM and computer simulations reveal a novel kinase conformational switch in bacterial chemotaxis signaling

Klaus Schulten, Juan R Perilla, Benjamin A Himes, 2015, eLife.

Petascale Tcl with NAMD, VMD, and Swift/T

Klaus Schulten, Justin M. Wozniak, Michael Wilde, 2014, 2014 First Workshop for High Performance Technical Computing in Dynamic Languages.

GPU-accelerated analysis and visualization of large structures solved by molecular dynamics flexible fitting.

Klaus Schulten, Barry Isralewitz, John E Stone, 2014, Faraday discussions.

GPU-accelerated molecular visualization on petascale supercomputing platforms

Klaus Schulten, John E. Stone, Kirby L. Vandivort, 2013, UltraVis@SC.

Recognition of the regulatory nascent chain TnaC by the ribosome.

Klaus Schulten, Christopher B Harrison, Eduard Schreiner, 2010, Structure.

Regulation of the protein-conducting channel by a bound ribosome.

Klaus Schulten, James Gumbart, Elizabeth Villa, 2009, Structure.

Chemical Visualization of Human Pathogens : the Retroviral Capsids

Klaus Schulten, John E. Stone, Juan R. Perilla, 2015 .

The 26 S Proteasome : A computational study of the waste recycler of the cell

K. Schulten, 2014 .

Atomic detail visualization of photosynthetic membranes with GPU-accelerated ray tracing

Klaus Schulten, Melih Sener, Barry Isralewitz, 2016, Parallel Comput..

Early Experiences Porting the NAMD and VMD Molecular Simulation and Analysis Software to GPU-Accelerated OpenPOWER Platforms

Klaus Schulten, John E. Stone, James C. Phillips, 2016, ISC Workshops.

Early experiences scaling VMD molecular visualization and analysis jobs on blue waters

Klaus Schulten, John E. Stone, Barry Isralewitz, 2013, 2013 Extreme Scaling Workshop (xsw 2013).

Fibril Elongation by Aβ17–42: Kinetic Network Analysis of Hybrid-Resolution Molecular Dynamics Simulations

K. Schulten, W. Han, Wei Han, 2014, Journal of the American Chemical Society.

The effect of correlated bath fluctuations on exciton transfer.

Klaus Schulten, Johan Strümpfer, K. Schulten, 2011, The Journal of chemical physics.

Multilevel summation with B-spline interpolation for pairwise interactions in molecular dynamics simulations.

Jianlin Xia, Klaus Schulten, David J. Hardy, 2016, The Journal of chemical physics.

Characterization of folding mechanisms of Trp-cage and WW-domain by network analysis of simulations with a hybrid-resolution model.

Klaus Schulten, Wei Han, K. Schulten, 2013, The journal of physical chemistry. B.

Disulfide Bridges: Bringing Together Frustrated Structure in a Bioactive Peptide.

K. Schulten, M. Gruebele, N. Daly, 2016, Biophysical journal.

The Roles of Pore Ring and Plug in the SecY Protein-conducting Channel

K. Schulten, J. Gumbart, 2008, The Journal of general physiology.

4 Experimental Predictions 3 a Model of Binding Binding | a Proposed Experiment and a Model

C. von der Malsburg, K. Schulten, W. Seelen, 1996 .

Intrinsic curvature properties of photosynthetic proteins in chromatophores.

Klaus Schulten, Christopher B Harrison, James Gumbart, 2008, Biophysical journal.

A simulated cooling process for proteins

K. Schulten, M. Tesch, 1990 .

Trimodal Therapy: Combining Hyperthermia with Repurposed Bexarotene and Ultrasound for Treating Liver Cancer.

M. Gartia, K. Schulten, E. Burdette, 2015, ACS nano.

Quasiparticle Excitations in Polyenes and Polyacetylene

P. Tavan, K. Schulten, 1987 .

Modeling Induction Phenomena in Intermolecular Interactions with an Ab Initio Force Field.

K. Schulten, C. Chipot, J. Ángyán, 2007, Journal of chemical theory and computation.

PKA Type II a Holoenzyme Reveals a Combinatorial Strategy for Isoform Diversity

K. Schulten, D. Lilley, Ruobo Zhou, 2022 .

Theoretical Description of the Primary Proton-Coupled Electron Transfer Reaction in the Cytochrome bc1 Complex.

K. Schulten, Z. Luthey-Schulten, A. Soudackov, 2021, Journal of the American Chemical Society.

Coarse-grained molecular dynamics simulations of a rotating bacterial flagellum.

Klaus Schulten, Peter L. Freddolino, Katsumi Imada, 2006, Biophysical journal.

Mean relaxation time approximation for dynamical correlation functions in stochastic systems near instabilities

K. Schulten, W. Nadler, 1988 .

Reaction paths based on mean first-passage times

Klaus Schulten, Melih Sener, Deyu Lu, 2003 .

Calculations suggest a pathway for the transverse diffusion of a hydrophobic peptide across a lipid bilayer.

K Schulten, K. Schulten, N. Ben-Tal, 2000, Biophysical journal.

Molecular Dynamics Simulations of Micelle Formation around Dimeric Glycophorin A Transmembrane Helices.

K. Schulten, D. Engelman, Rosemary Braun, 2004, Biophysical journal.

Improved resolution of tertiary structure elasticity in muscle protein.

K. Schulten, J. Hsin, 2011, Biophysical journal.

Molecular control of ionic conduction in polymer nanopores.

Klaus Schulten, Thorsten Ritz, Zuzanna S Siwy, 2009, Faraday discussions.

Topology Representing Network in Robotics

Klaus Schulten, Kakali Sarkar, K. Schulten, 1996 .

Proton conduction through proteins: an overview of theoretical principles and applications.

K Schulten, K. Schulten, Z. Schulten, 1986, Methods in enzymology.

A static ensemble approximation for stochastically modulated quantum systems

K. Schulten, R. Bittl, 1989 .

Polarizable intermolecular potentials for water and benzene interacting with halide and metal ions.

Klaus Schulten, Christophe Chipot, F. J. Luque, 2009, Journal of chemical theory and computation.

Implementation of Accelerated Molecular Dynamics in NAMD.

Klaus Schulten, J Andrew McCammon, Yi Wang, 2011, Computational science & discovery.

Quasicontinuum Representations of Atomic-Scale Mechanics: From Proteins to Dislocations

Klaus Schulten, Markus Dittrich, K. Schulten, 2002 .

Probing the dynamics of a polymer with paramagnetic end groups by magnetic fields

K. Schulten, R. Bittl, 1986 .

Micellar radical pair decay

K. Schulten, N. Turro, R. Bittl, 1990 .

Length dependence of the magnetic field modulated triplet yield of photogenerated biradicals

K. Schulten, R. Bittl, 1988 .

Curve Crossing in a Protein: Coupling of the Elementary Quantum Process to Motions of the Protein

K. Schulten, 1996 .

Extended Browian dynamics approach to diffusion‐controlled processes

K. Schulten, G. Lamm, 1981 .

Generalized moment expansion for Brownian relaxation processes

K. Schulten, W. Nadler, 1985 .

Environmental coupling and population dynamics in the PE545 light-harvesting complex

K. Schulten, U. Kleinekathöfer, J. Strümpfer, 2015 .

Lipid-protein correlations in nanoscale phospholipid bilayers determined by solid-state nuclear magnetic resonance.

Andrew J. Nieuwkoop, K. Schulten, C. Rienstra, 2010, Biochemistry.

Lipid-Protein Correlations in Nanoscale Phospholipid Bilayers by Solid-State NMR

Andrew J. Nieuwkoop, K. Schulten, C. Rienstra, 2011 .

Generalized scalable multiple copy algorithms for molecular dynamics simulations in NAMD

Lei Huang, Klaus Schulten, Wei Jiang, 2014, Comput. Phys. Commun..

Challenges in protein folding simulations: Timescale, representation, and analysis.

Klaus Schulten, Peter L. Freddolino, Christopher B Harrison, 2010, Nature physics.

Mechanisms of liposomal contrast agents in magnetic resonance imaging

K. Schulten, D. Barsky, B. Pütz, 1994 .

Theory of paramagnetic contrast agents in liposome systems

K. Schulten, R. Magin, D. Barsky, 1992, Magnetic resonance in medicine.

Edge enhancement by diffusion: microscopic magnetic resonance imaging of an ultrathin glass capillary

K. Schulten, D. Barsky, B. Pütz, 1991 .

Integrin activation in vivo and in silico.

Klaus Schulten, Mu Gao, K. Schulten, 2004, Structure.

Molecular mechanism of ligand recognition by NR3 subtype glutamate receptors

Peter L. Freddolino, Christopher B. Harrison, K. Schulten, 2008, The EMBO journal.

Electrostatic properties of the mechanosensitive channel of small conductance MscS.

Klaus Schulten, Umberto Ravaioli, Marcos Sotomayor, 2006, Biophysical journal.

Implementation of self-organizing neural networks for visuo-motor control of an industrial robot

Klaus Schulten, Jörg A. Walter, K. Schulten, 1993, IEEE Trans. Neural Networks.

Misplaced helix slows down ultrafast pressure-jump protein folding

K. Schulten, M. Gruebele, Yanxin Liu, 2013, Proceedings of the National Academy of Sciences.

Diffusive Models of Membrane Permeation with Explicit Orientational Freedom.

K. Schulten, C. Chipot, J. Comer, 2014, Journal of chemical theory and computation.

Identification of an N-terminal inhibitory extension as the primary mechanosensory regulator of twitchin kinase

Klaus Schulten, Dmitri I Svergun, Olga Mayans, 2012, Proceedings of the National Academy of Sciences.

Mutation of Conserved Histidines Alters Tertiary Structure and Nanomechanics of Consensus Ankyrin Repeats*

Klaus Schulten, Vann Bennett, Piotr E. Marszalek, 2012, The Journal of Biological Chemistry.

A model for the lateral diffusion of “stiff” chains in a lipid bilayer

P. Tavan, K. Schulten, W. Nadler, 1985, European Biophysics Journal.

Fast Visualization of Gaussian Density Surfaces for Molecular Dynamics and Particle System Trajectories

Klaus Schulten, Thomas Ertl, Michael Krone, 2012, EuroVis.

Planning a Dynamic Trajectory via Path Finding in Discretized Phase Space

Helge J. Ritter, Klaus Schulten, H. Ritter, 1986, WOPPLOT.

Structural and functional investigations of biological catalysts for optimization of solar-driven H2 production systems

Klaus Schulten, Jordi Cohen, Paul W. King, 2006, SPIE Optics + Photonics.

Evaluation of Emerging Energy-Efficient Heterogeneous Computing Platforms for Biomolecular and Cellular Simulation Workloads

John E. Stone, Zaida Luthey-Schulten, James C. Phillips, 2016, 2016 IEEE International Parallel and Distributed Processing Symposium Workshops (IPDPSW).

Fast molecular electrostatics algorithms on GPUs

Klaus Schulten, John E. Stone, David J. Hardy, 2011 .

GPU-accelerated computation and interactive display of molecular orbitals

John E. Stone, Jan Saam, David J. Hardy, 2010 .

1 Simulations of the Forced Detachment of the CD 2-CD 58 Complex

K. Schulten, K. Schulten, D. Leckband, 2003 .

Structural Characterization of λ-Repressor Folding from All-Atom Molecular Dynamics Simulations.

Klaus Schulten, Peter L. Freddolino, Martin Gruebele, 2012, The journal of physical chemistry letters.

Immersive Molecular Visualization and Interactive Modeling with Commodity Hardware

Klaus Schulten, John E. Stone, Kirby L. Vandivort, 2010, ISVC.

Accelerating molecular modeling applications with graphics processors

James C. Phillips, Peter L. Freddolino, David J. Hardy, 2007, J. Comput. Chem..

ATP hydrolysis in the betaTP and betaDP catalytic sites of F1-ATPase.

K. Schulten, S. Hayashi, M. Dittrich, 2004, Biophysical journal.

The role of molecular modeling in bionanotechnology.

Peter L. Freddolino, K. Schulten, D. Lu, 2006, Physical Biology.

Free-energy cost for translocon-assisted insertion of membrane proteins

Klaus Schulten, Christophe Chipot, James Gumbart, 2011, Proceedings of the National Academy of Sciences.

Electronic excitations in finite and infinite polyenes.

P. Tavan, K. Schulten, Schulten, 1987, Physical review. B, Condensed matter.

Ion-nanotube terahertz oscillator.

Klaus Schulten, Yan Li, Umberto Ravaioli, 2005, Physical review letters.

Empirical nanotube model for biological applications.

Klaus Schulten, Yan Li, Umberto Ravaioli, 2005, The journal of physical chemistry. B.

Photoproducts of bacteriorhodopsin mutants: a molecular dynamics study.

E. Bamberg, K. Schulten, W. Humphrey, 1997, Biophysical journal.

Mechanism of anionic conduction across ClC.

Klaus Schulten, Jordi Cohen, K. Schulten, 2004, Biophysical journal.

What makes an aquaporin a glycerol channel? A comparative study of AqpZ and GlpF.

K. Schulten, E. Tajkhorshid, Yi Wang, 2005, Structure.

Kinetic Theory and Simulation of Single-Channel Water Transport

Klaus Schulten, Fangqiang Zhu, Emad Tajkhorshid, 2005 .

Comparative Dynamics and Sequence Dependence of DNA and RNA Binding to Single Walled Carbon Nanotubes.

Klaus Schulten, Gili Bisker, Michael S Strano, 2015, The journal of physical chemistry. C, Nanomaterials and interfaces.

NAMD: a Parallel, Object-Oriented Molecular Dynamics Program

K. Schulten, R. Skeel, L. Kalé, 1996, Int. J. High Perform. Comput. Appl..

[FeFe]-hydrogenases and photobiological hydrogen production

Klaus Schulten, Michael Seibert, Paul W. King, 2006, SPIE Optics + Photonics.

Biomolecular Modeling in the Era of Petascale Computing

Laxmikant V. Kale, Klaus Schulten, James C. Phillips, 2007 .

A visual computing environment for very large scale biomolecular modeling

Vladimir Pavlovic, Klaus Schulten, Thomas S. Huang, 1997, Proceedings IEEE International Conference on Application-Specific Systems, Architectures and Processors.

High pressure gel mobility shift analysis and molecular dynamics: Investigating specific protein-nucleic acid recognition

K. Schulten, S. Sligar, M. McLean, 2002 .

A model for force regulated integrin binding to the RGD-synergy site

K. Schulten, A. Krammer, V. Vogel, 2001 .

Avoiding Algorithmic Obfuscation in a Message-Driven Parallel MD Code

Laxmikant V. Kalé, Klaus Schulten, Robert D. Skeel, 1999, Computational Molecular Dynamics.

CORRECTION: Lateral Segregation of Photosystem I in Cyanobacterial Thylakoids

K. Schulten, J. Timlin, J. Barber, 2017 .

The fast multipole algorithm

Klaus Schulten, John Board, K. Schulten, 2000, Comput. Sci. Eng..

Comparing Fast Pressure Jump and Temperature Jump Protein Folding Experiments and Simulations.

Klaus Schulten, Martin Gruebele, Anna Jean Wirth, 2015, Journal of the American Chemical Society.

Molecular mechanisms of cellular mechanics.

K. Schulten, E. Villa, M. Sotomayor, 2006, Physical chemistry chemical physics : PCCP.

Modeling biomolecules: larger scales, longer durations

L.V. Kale, J.A. Board, K. Schulten, 1994, IEEE Computational Science and Engineering.

QwikMD - Gateway for Easy Simulation with VMD and NAMD

Klaus Schulten, Till Rudack, Emad Tajkhorshid, 2018 .

NIH Resource for Macromolecular Modeling and Bioinformatics

K. Schulten, Principal Investigator, Klaus Schulten, 2002 .

Flexible fitting of atomic structures into electron microscopy maps using molecular dynamics.

Leonardo G. Trabuco, K. Schulten, J. Frank, 2008, Structure.

Challenges in protein folding simulations: Timescale, representation, and analysis.

Christopher B. Harrison, K. Schulten, Yanxin Liu, 2010, Nature physics.

Computational investigation of DNA detection using graphene nanopores.

K. Schulten, J. Leburton, X. Zou, 2011, ACS nano.

Molecular dynamics flexible fitting: a practical guide to combine cryo-electron microscopy and X-ray crystallography.

Leonardo G. Trabuco, Christopher B. Harrison, K. Schulten, 2009, Methods.

Fusion pore formation and expansion induced by Ca2+ and synaptotagmin 1

K. Schulten, T. Ha, Y. Ishitsuka, 2013, Proceedings of the National Academy of Sciences.

Molecular dynamics investigation of the ω-current in the Kv1.2 voltage sensor domains.

Klaus Schulten, Benoît Roux, Emad Tajkhorshid, 2012, Biophysical journal.

Calculation of the gating charge for the Kv1.2 voltage-activated potassium channel.

K. Schulten, E. Tajkhorshid, V. Yarov-Yarovoy, 2010, Biophysical journal.

Development and Spatial Structure of Cortical Feature Maps: A Model Study

Helge J. Ritter, Klaus Schulten, Klaus Obermayer, 1990, NIPS.

Mechanism of signal propagation upon retinal isomerization: insights from molecular dynamics simulations of rhodopsin restrained by normal modes.

K. Schulten, E. Tajkhorshid, I. Bahar, 2008, Biophysical journal.

Mechanical unfolding intermediates in titin modules

K. Schulten, Hui Lu, A. Oberhauser, 1999, Nature.

From atomistic modeling to excitation transfer and two-dimensional spectra of the FMO light-harvesting complex.

K. Schulten, U. Kleinekathöfer, J. Strümpfer, 2011, The journal of physical chemistry. B.

Extension of a three-helix bundle domain of myosin VI and key role of calmodulins.

K. Schulten, P. Selvin, J. Hsin, 2011, Biophysical journal.

Tertiary and secondary structure elasticity of a six-Ig titin chain.

K. Schulten, Eric H. Lee, J. Hsin, 2010, Biophysical journal.

Elasticity and rupture of a multi-domain neural cell adhesion molecule complex.

K. Schulten, D. Leckband, V. Maruthamuthu, 2009, Biophysical Journal.

Sugar transport across lactose permease probed by steered molecular dynamics.

Klaus Schulten, Emad Tajkhorshid, Ying Yin, 2007, Biophysical journal.

Illinois CNST Annual Nanotechnology Workshop 2010 Lecture 10: The Role of Molecular Modeling in Bionanotechnology

Klaus Schulten, K. Schulten, 2011 .

Statistical-mechanical analysis of self-organization and pattern formation during the development of visual maps.

K. Obermayer, G. Blasdel, K. Schulten, 1992, Physical review. A, Atomic, molecular, and optical physics.

Theory of contrast agents in magnetic resonance imaging: Coupling of spin relaxation and transport

K. Schulten, W. Bauer, K. Schculten, 1992, Magnetic resonance in medicine.

Nuclear Spin Dynamics (I = 1/2) under the Influence of Random Perturbation Fields in the “Strong Collision” Approximation

K. Schulten, W. Bauer, 1992 .

Multiple-Replica Strategies for Free-Energy Calculations in NAMD: Multiple-Walker Adaptive Biasing Force and Walker Selection Rules.

K. Schulten, C. Chipot, J. Comer, 2014, Journal of chemical theory and computation.

Pro-Nifuroxazide Self-Assembly Leads to Triggerable Nanomedicine for Anti-cancer Therapy.

K. Schulten, E. Tajkhorshid, D. Pan, 2019, ACS applied materials & interfaces.

Molecular dynamics simulations of large macromolecular complexes.

K. Schulten, C. K. Cassidy, J. Perilla, 2015, Current opinion in structural biology.

Disassembly of nanodiscs with cholate.

Klaus Schulten, Peter L Freddolino, Amy Y Shih, 2007, Nano letters.

Molecular Machines in Biology: Viewing the Mechanisms of Translation through the Computational Microscope

Klaus Schulten, James C. Gumbart, Eduard Schreiner, 2011 .

GPU-accelerated analysis and visualization of large structures solved by molecular dynamics flexible fitting.

K. Schulten, J. Stone, B. Isralewitz, 2014, Faraday discussions.

Visualization of Energy Conversion Processes in a Light Harvesting Organelle at Atomic Detail

Klaus Schulten, Melih Sener, John E. Stone, 2014 .

Oligomerization state of photosynthetic core complexes is correlated with the dimerization affinity of a transmembrane helix.

K. Schulten, C. Chipot, A. Senes, 2011, Journal of the American Chemical Society.

Noise-induced neural impulses

K. Schulten, H. Treutlein, 1986, European Biophysics Journal.

Molecular dynamics simulations of proteins in lipid bilayers.

K. Schulten, E. Tajkhorshid, J. Gumbart, 2005, Current opinion in structural biology.

Comparing Fast Pressure Jump and Temperature Jump Protein Folding Experiments and Simulations.

Maxim B. Prigozhin, K. Schulten, M. Gruebele, 2015, Journal of the American Chemical Society.

Misplaced helix slows down ultrafast pressure-jump protein folding

Maxim B. Prigozhin, K. Schulten, M. Gruebele, 2013, Proceedings of the National Academy of Sciences.

Three-dimensional architecture of membrane-embedded MscS in the closed conformation.

K. Schulten, B. Roux, M. Sotomayor, 2008, Journal of Molecular Biology.

How the headpiece hinge angle is opened: new insights into the dynamics of integrin activation

K. Schulten, V. Vogel, Eileen Puklin-Faucher, 2006, The Journal of cell biology.

Structural basis for cooperative DNA binding by CAP and lac repressor.

K. Schulten, A. Balaeff, L. Mahadevan, 2004, Structure.

Mathematical approaches to biomolecular structure and dynamics

Jill P. Mesirov, Klaus Schulten, De Witt L. Sumners, 1996 .

Generalized Moment Expansion for the Mössbauer Spectrum of Brownian Particles

K. Schulten, W. Nadler, 1983 .

Mechanism of the Primary Charge Transfer Reaction in the Cytochrome bc1 Complex.

K. Schulten, I. Solov’yov, Angela M. Barragan, 2016, The journal of physical chemistry. B.

Associative recognition and storage in a model network of physiological neurons

J. Buhmann, K. Schulten, J. Buhmann, 1986, Biological Cybernetics.

Single-cell flux measurement by continuous fluorescence microphotolysis

K. Schulten, R. Peters, M. Scholz, 1985, European Biophysics Journal.

Generalized Moment Description of Brownian Dynamics in Biological Systems

K. Schulten, W. Nadler, A. Brunger, 1984 .

Expansion method for stationary states of quantum billiards

Klaus Schulten, Ioan Kosztin, K. Schulten, 1999 .