OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins-Reference-Cited by-同舟云学术

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

Published:2015-12-01 Issue:1 Volume:12 Page:281-296
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Harder Edward¹,Damm Wolfgang¹,Maple Jon¹,Wu Chuanjie¹,Reboul Mark¹,Xiang Jin Yu¹,Wang Lingle¹,Lupyan Dmitry¹,Dahlgren Markus K.¹,Knight Jennifer L.¹,Kaus Joseph W.¹,Cerutti David S.¹,Krilov Goran¹,Jorgensen William L.²,Abel Robert¹,Friesner Richard A.³

Affiliation:

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

2. Department of Chemistry, Yale University, New Haven, Connecticut 06520, United States

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

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5b00864

Reference75 articles.

1. Evaluation and Reparametrization of the OPLS-AA Force Field for Proteins via Comparison with Accurate Quantum Chemical Calculations on Peptides

2. Improved Peptide and Protein Torsional Energetics with the OPLS-AA Force Field

3. Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids

4. The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin

5. A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules

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