Assessing Metadynamics and Docking for Absolute Binding Free Energy Calculations Using Severe Acute Respiratory Syndrome Coronavirus 2 Main Protease Inhibitors-Reference-Cited by-同舟云学术

Assessing Metadynamics and Docking for Absolute Binding Free Energy Calculations Using Severe Acute Respiratory Syndrome Coronavirus 2 Main Protease Inhibitors

Published:2023-11-07 Issue:22 Volume:63 Page:7210-7218
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Saar Anastasia¹^ORCID,Ghahremanpour Mohammad M.¹^ORCID,Tirado-Rives Julian¹^ORCID,Jorgensen William L.¹^ORCID

Affiliation:

1. Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States

Funder

National Institute of General Medical Sciences

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c01453

Reference46 articles.

1. Computation of Absolute Binding Free Energies for Noncovalent Inhibitors with SARS-CoV-2 Main Protease

2. Escaping free-energy minima

3. Exhaustive Search of Ligand Binding Pathways via Volume-Based Metadynamics

4. Metadynamics-Based Approaches for Modeling the Hypoxia-Inducible Factor 2α Ligand Binding Process

5. Unbinding Kinetics of a p38 MAP Kinase Type II Inhibitor from Metadynamics Simulations

Cited by 2 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Are protein–ligand docking programs good enough to predict experimental poses of noncovalent ligands bound to the SARS-CoV-2 main protease?;Drug Discovery Today;2024-10

2. Host-Guest binding free energies à la carte: an automated OneOPES protocol;2024-08-24