Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale-Reference-Cited by-同舟云学术

Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale

Published:2022-11-09 Issue:22 Volume:62 Page:5622-5633
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Horton Joshua T.¹^ORCID,Boothroyd Simon²,Wagner Jeffrey³,Mitchell Joshua A.³,Gokey Trevor⁴,Dotson David L.³,Behara Pavan Kumar⁵,Ramaswamy Venkata Krishnan⁶,Mackey Mark⁶^ORCID,Chodera John D.⁷^ORCID,Anwar Jamshed⁸^ORCID,Mobley David L.⁴⁵,Cole Daniel J.¹^ORCID

Affiliation:

1. School of Natural and Environmental Sciences, Newcastle University, Newcastle upon TyneNE1 7RU, United Kingdom

2. Boothroyd Scientific Consulting Ltd., 71-75 Shelton Street, LondonWC2H 9JQ, Greater London, United Kingdom

3. The Open Force Field Initiative, Open Molecular Software Foundation, Davis, California95616, United States

4. Department of Chemistry, University of California, Irvine, California92697, United States

5. Department of Pharmaceutical Sciences, University of California, Irvine, California92697, United States

6. Cresset, New Cambridge House, Bassingbourn Road, LitlingtonSG8 0SS, Cambridgeshire, United Kingdom

7. Computational & Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, New York10065, United States

8. Department of Chemistry, Lancaster University, LancasterLA1 4YW, United Kingdom

Funder

Engineering and Physical Sciences Research Council

UK Research and Innovation

National Institutes of Health

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.2c01153

Reference56 articles.

1. Fixed-Charge Atomistic Force Fields for Molecular Dynamics Simulations in the Condensed Phase: An Overview

2. Biomolecular force fields: where have we been, where are we now, where do we need to go and how do we get there?

3. Force field development phase II: Relaxation of physics-based criteria… or inclusion of more rigorous physics into the representation of molecular energetics

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

5. OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins

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