Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset

Michael R. Shirts(University of Colorado Boulder), Christoph Klein(Vanderbilt University), Jason Swails(Rutgers, The State University of New Jersey), Jian Yin(University of California, San Diego), Michael K. Gilson(University of California, San Diego), David L. Mobley(University of California, Irvine), David A. Case(Rutgers, The State University of New Jersey), Ellen D. Zhong(University of Virginia)
Journal of Computer-Aided Molecular Design
October 27, 2016
10.1007/s10822-016-9977-1
Cited by 389Open Access
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