A Benchmark of Electrostatic Method Performance in Relative Binding Free Energy Calculations-Reference-Cited by-同舟云学术

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A Benchmark of Electrostatic Method Performance in Relative Binding Free Energy Calculations

Published:2021-03-09 Issue:3 Volume:61 Page:1048-1052
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Ge Yunhui¹^ORCID,Hahn David F.²,Mobley David L.¹³^ORCID

Affiliation:

1. Department of Pharmaceutical Sciences, University of California, Irvine, California 92697, United States

2. Computational Chemistry, Janssen Research & Development, Turnhoutseweg 30, Beerse B-2340, Belgium

3. Department of Chemistry, University of California, Irvine, California 92697, 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.0c01424

Reference33 articles.

1. Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations

2. Comparison of free energy methods for molecular systems

3. Accuracy and convergence of free energy differences calculated from nonequilibrium switching processes

4. Large scale relative protein ligand binding affinities using non-equilibrium alchemy

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1. Structure-Based Optimization of Carbendazim-Derived Tubulin Polymerization Inhibitors through Alchemical Free Energy Calculations;Journal of Chemical Information and Modeling;2023-11-10

2. Broadening the Scope of Binding Free Energy Calculations Using a Separated Topologies Approach;Journal of Chemical Theory and Computation;2023-07-24

3. Identifying and Overcoming the Sampling Challenges in Relative Binding Free Energy Calculations of a Model Protein:Protein Complex;Journal of Chemical Theory and Computation;2023-07-14

4. Novel Allosteric Effectors Targeting Human Transcription Factor TEAD;International Journal of Molecular Sciences;2023-05-19

5. Computational Exploration of Licorice for Lead Compounds against Plasmodium vivax Duffy Binding Protein Utilizing Molecular Docking and Molecular Dynamic Simulation;Molecules;2023-04-11

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