Sampling Conformational Changes of Bound Ligands Using Nonequilibrium Candidate Monte Carlo and Molecular Dynamics
Author:
Affiliation:
1. Department of Pharmaceutical Sciences, University of California, Irvine, California 92697, United States
2. Department of Chemistry, University of California, Irvine, California 92697, United States
Funder
National Institute of General Medical Sciences
National Science Foundation
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b01066
Reference52 articles.
1. qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps
2. Binding of Small-Molecule Ligands to Proteins: “What You See” Is Not Always “What You Get”
3. Inhibitors of the tyrosine kinase EphB4. Part 2: Structure-based discovery and optimisation of 3,5-bis substituted anilinopyrimidines
4. Drug design from the cryptic inhibitor envelope
5. One Crystal, Two Temperatures: Cryocooling Penalties Alter Ligand Binding to Transient Protein Sites
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