Absolute Protein Binding Free Energy Simulations for Ligands with Multiple Poses, a Thermodynamic Path That Avoids Exhaustive Enumeration of the Poses-Reference-Cited by-同舟云学术

Absolute Protein Binding Free Energy Simulations for Ligands with Multiple Poses, a Thermodynamic Path That Avoids Exhaustive Enumeration of the Poses

Published:2019-10-17 Issue:1 Volume:41 Page:56-68
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J Comput Chem

Author:

Sakae Yoshitake¹^ORCID,Zhang Bin W.¹,Levy Ronald M.¹²,Deng Nanjie³

Affiliation:

1. Center for Biophysics and Computational Biology Temple University Philadelphia Pennsylvania 19122

2. Department of Chemistry Institute for Computational Molecular Science, Temple University Philadelphia Pennsylvania 19122

3. Department of Chemistry and Physical Sciences Pace University New York New York 10038

Funder

National Institutes of Health

NSF

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.26078

Reference60 articles.

1. The Many Roles of Computation in Drug Discovery

2. Absolute Binding Free Energies: A Quantitative Approach for Their Calculation

3. Direct calculation of the binding free energies of FKBP ligands

4. Predicting Absolute Ligand Binding Free Energies to a Simple Model Site

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