D. Gehlhaar

发表

Computer simulations of ligand–protein binding with ensembles of protein conformations: A Monte Carlo study of HIV‐1 protease binding energy landscapes

Gennady M Verkhivker, B. Luty, D. Bouzida, 1999 .

Rapid automated molecular replacement by evolutionary search.

C R Kissinger, D K Gehlhaar, D B Fogel, 1999, Acta crystallographica. Section D, Biological crystallography.

Molecular recognition of the inhibitor AG-1343 by HIV-1 protease: conformationally flexible docking by evolutionary programming.

Gennady M Verkhivker, D. Fogel, L. Fogel, 1995, Chemistry & biology.

Evaluation of a Published in silico Model and Construction of a Novel Bayesian Model for Predicting Phospholipidosis Inducing Potential.

D. Gehlhaar, N. Greene, D. Pelletier, 2007 .

Complexity and simplicity of ligand-macromolecule interactions: the energy landscape perspective.

Djamal Bouzida, Gennady M Verkhivker, Peter W Rose, 2002, Current opinion in structural biology.

Monte Carlo simulations of the peptide recognition at the consensus binding site of the constant fragment of human immunoglobulin G: The energy landscape analysis of a hot spot at the intermolecular interface

Djamal Bouzida, Gennady M Verkhivker, Peter W Rose, 2002, Proteins.

Towards understanding the mechanisms of molecular recognition by computer simulations of ligand–protein interactions

Gennady M Verkhivker, D K Gehlhaar, D Bouzida, 1999, Journal of molecular recognition : JMR.

Computational detection of the binding‐site hot spot at the remodeled human growth hormone–receptor interface

Djamal Bouzida, Gennady M Verkhivker, Peter W Rose, 2003, Proteins.

De novo design of enzyme inhibitors by Monte Carlo ligand generation.

D K Gehlhaar, S. Freer, D. Gehlhaar, 1995, Journal of medicinal chemistry.

Chapter 8 – Monte Carlo simulations of HIV-1 protease binding dynamics and thermodynamics with ensembles of protein conformations: Incorporating protein flexibility in deciphering mechanisms of molecular recognition

Gennady M Verkhivker, B. Luty, D. Bouzida, 2001 .

Exploring the energy landscapes of molecular recognition by a genetic algorithm: analysis of the requirements for robust docking of HIV-1 protease and FKBP-12 complexes.

Gennady M Verkhivker, D K Gehlhaar, P. Rejto, 1996, Proteins.

Exploring the energy landscapes of molecular recognition by a genetic algorithm: Analysis of the requirements for robust docking of HIV‐1 protease and FKBP‐12 complexes

Gennady M Verkhivker, P. Rejto, S. Freer, 1996 .

Docking Conformationally Flexible Small Molecules into a Protein Binding Site through Evolutionary Programming

David B. Fogel, Lawrence J. Fogel, Gennady Verkhivker, 1995, Evolutionary Programming.

Tuning Evolutionary Programming for Conformationally Flexible Molecular Docking

David B. Fogel, Daniel K. Gehlhaar, D. Fogel, 1996, Evolutionary Programming.

Hierarchy of simulation models in predicting structure and energetics of the Src SH2 domain binding to tyrosyl phosphopeptides.

Gennady M Verkhivker, D. Bouzida, P. Rejto, 2002, Journal of medicinal chemistry.

Bis tertiary amide inhibitors of the HIV-1 protease generated via protein structure-based iterative design.

D. Gehlhaar, K. Appelt, S. Webber, 1996, Journal of medicinal chemistry.

Redesigning and characterizing the substrate specificity and activity of Vibrio fluvialis aminotransferase for the synthesis of imagabalin.

D. Gehlhaar, S. Govindarajan, J. Minshull, 2013, Protein engineering, design & selection : PEDS.

Deciphering common failures in molecular docking of ligand-protein complexes

Gennady Verkhivker, Peter W. Rose, Paul A. Rejto, 2000, J. Comput. Aided Mol. Des..

Reviving B-Factors: Activating ALK Mutations Increase Protein Dynamics of the Unphosphorylated Kinase.

D. Gehlhaar, M. McTigue, Sergei L Timofeevski, 2018, ACS medicinal chemistry letters.

Simulating disorder–order transitions in molecular recognition of unstructured proteins: Where folding meets binding

Djamal Bouzida, Gennady M Verkhivker, Peter W Rose, 2003, Proceedings of the National Academy of Sciences of the United States of America.

Hierarchy of simulation models in predicting molecular recognition mechanisms from the binding energy landscapes: Structural analysis of the peptide complexes with SH2 domains

Gennady M Verkhivker, D K Gehlhaar, D Bouzida, 2001, Proteins.

Fully Automated and Rapic Flexible Docking of Inhibitors Covalently Bound to Serine Proteases

Paul A. Rejto, Daniel K. Gehlhaar, Djamal Bouzida, 1998, Evolutionary Programming.

Evaluation of a Published in Silico Model and Construction of a Novel Bayesian Model for Predicting Phospholipidosis Inducing Potential

Nigel Greene, Daniel K. Gehlhaar, Dennis J. Pelletier, 2007, J. Chem. Inf. Model..

Reviving B-Factors: Retrospective Normalized B-Factor Analysis of c-ros Oncogene 1 Receptor Tyrosine Kinase and Anaplastic Lymphoma Kinase L1196M with Crizotinib and Lorlatinib.

D. Gehlhaar, M. McTigue, A. Brooun, 2018, ACS medicinal chemistry letters.

Parallel simulated tempering dynamics of ligand–protein binding with ensembles of protein conformations

Peter W. Rose, Paul A. Rejto, Daniel K. Gehlhaar, 2001 .

Reduced Dimensionality in Ligand—Protein Structure Prediction: Covalent Inhibitors of Serine Proteases and Design of Site-Directed Combinatorial Libraries

Paul A. Rejto, Daniel K. Gehlhaar, Djamal Bouzida, 1999 .

Navigating ligand–protein binding free energy landscapes: universality and diversity of protein folding and molecular recognition mechanisms

Gennady M Verkhivker, B. Luty, D. Bouzida, 2001 .

Easy Does It: Reducing Complexity in Ligand-Protein Docking

Paul A. Rejto, Daniel K. Gehlhaar, Djamal Bouzida, 2000 .

Molecular replacement by evolutionary search.

Barry F. Smith, B A Smith, C R Kissinger, 2001, Acta crystallographica. Section D, Biological crystallography.

New trends in computational structure prediction of ligand-protein complexes for receptor-based drug design

Paul A. Rejto, Daniel K. Gehlhaar, Stephan T. Freer, 1997 .