OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules
Katarina Roos(Uppsala University), Edward Harder(Schrodinger (United States)), Wolfgang Damm(Schrodinger (United States)), Chuanjie Wu(Schrodinger (United States)), Robert Abel(Schrodinger (United States)), Mark Reboul(Schrodinger (United States)), Lingle Wang(Schrodinger (United States)), James Stevenson(Schrodinger (United States)), Markus K. Dahlgren(Schrodinger (United States)), Sayan Mondal(Heidelberg University), Chao Lü(Jinan University), Wei Chen(Roma Tre University), Richard A. Friesner(Columbia University)
Cited by 1,271
Related Papers
Comparison of multiple Amber force fields and development of improved protein backbone parameters
|Proteins Structure Function and Bioinformatics|2006|7.1k
OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins
|Journal of Chemical Theory and Computation|2015|3.1k
COX-3, a cyclooxygenase-1 variant inhibited by acetaminophen and other analgesic/antipyretic drugs: Cloning, structure, and expression
|Proceedings of the National Academy of Sciences|2002|2k
OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space
|Journal of Chemical Theory and Computation|2021|1.9k
Jaguar: A high‐performance quantum chemistry software program with strengths in life and materials sciences
|International Journal of Quantum Chemistry|2013|1.8k