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Journal of Computer-Aided Molecular Design|August 16, 2024
FitScore: a fast machine learning-based score for 3D virtual screening enrichmentDaniel K Gehlhaar, Daniel J MermelsteinJournal of Computer-Aided Molecular Design|June 5, 2025
Solvation and formal charge corrections to the Piecewise-Linear PotentialDaniel K Gehlhaar, Daniel J MermelsteinJournal of Molecular Recognition : JMR|September 29, 2018
pH-dependent conformational dynamics of beta-secretase 1: A molecular dynamics studyDaniel J Mermelstein, J Andrew McCammon, Ross C WalkerProteins|July 12, 2002
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 interfaceGennady M Verkhivker, Djamal Bouzida, Daniel K Gehlhaar, et al.Proteins|October 1, 2003
Computational detection of the binding-site hot spot at the remodeled human growth hormone-receptor interfaceGennady M Verkhivker, Djamal Bouzida, Daniel K Gehlhaar, et al.Current Opinion in Structural Biology|April 18, 2002
Complexity and simplicity of ligand-macromolecule interactions: the energy landscape perspectiveGennady M Verkhivker, Djamal Bouzida, Daniel K Gehlhaar, et al.Proceedings of the National Academy of Sciences of the United States of America|April 17, 2003
Simulating disorder-order transitions in molecular recognition of unstructured proteins: where folding meets bindingGennady M Verkhivker, Djamal Bouzida, Daniel K Gehlhaar, et al.Journal of Computational Chemistry|April 8, 2022
The Pfizer Crystal Structure Database: An essential tool for structure-based design at PfizerDaniel K Gehlhaar, Brock A Luty, Philip P Cheung, et al.Journal of Molecular Biology|December 2, 2019
X-ray Crystallographic and Molecular Dynamic Analyses of Drosophila melanogaster Embryonic Muscle Myosin Define Domains Responsible for Isoform-Specific PropertiesJames T Caldwell, Daniel J Mermelstein, Ross C Walker, et al.Journal of Computational Chemistry|March 14, 2018
Fast and flexible gpu accelerated binding free energy calculations within the amber molecular dynamics packageDaniel J Mermelstein, Charles Lin, Gard Nelson, et al.Pageof 2