OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules-Reference-Cited by-同舟云学术

OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules

Published:2019-02-15 Issue:3 Volume:15 Page:1863-1874
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Roos Katarina¹²,Wu Chuanjie³,Damm Wolfgang³,Reboul Mark³,Stevenson James M.³,Lu Chao³,Dahlgren Markus K.³,Mondal Sayan³,Chen Wei³,Wang Lingle³^ORCID,Abel Robert³,Friesner Richard A.¹^ORCID,Harder Edward D.³^ORCID

Affiliation:

1. Department of Chemistry, Columbia University, 3000 Broadway, New York, New York 10027, United States

2. Department of Cell and Molecular Biology, Uppsala University, Biomedical Centre, Box 596, SE-751 24 Uppsala, Sweden

3. Schrodinger, Inc., 120 West 45th Street, New York, New York 10036, United States

Funder

Vetenskapsr?det

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b01026

Reference55 articles.

1. Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field

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

3. Free energy calculations: Applications to chemical and biochemical phenomena

4. Advances in free-energy-based simulations of protein folding and ligand binding

5. Practical Aspects of Free-Energy Calculations: A Review

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