Alchemical Free Energy Methods Applied to Complexes of the First Bromodomain of BRD4-Reference-Cited by-同舟云学术

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Alchemical Free Energy Methods Applied to Complexes of the First Bromodomain of BRD4

Published:2022-03-08 Issue:6 Volume:62 Page:1458-1470
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Guest Ellen E.¹^ORCID,Cervantes Luis F.²,Pickett Stephen D.³^ORCID,Brooks Charles L.²^ORCID,Hirst Jonathan D.¹^ORCID

Affiliation:

1. School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, U.K.

2. Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, United States

3. Computational Chemistry, GlaxoSmithKline RD Pharmaceuticals, Stevenage SG1 2NY, U.K.

Funder

Engineering and Physical Sciences Research Council

Royal Academy of Engineering

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.1c01229

Reference62 articles.

1. Evolution of Alchemical Free Energy Methods in Drug Discovery

2. High‐Temperature Equation of State by a Perturbation Method. I. Nonpolar Gases

3. Calculation of the Relative Change in Binding Free Energy of a Protein-Inhibitor Complex

4. Free energy of ionic hydration: Analysis of a thermodynamic integration technique to evaluate free energy differences by molecular dynamics simulations

5. Multiconfiguration thermodynamic integration

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