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Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset
View ORCID ProfileMichael R. Shirts, Christoph Klein, Jason M. Swails, Jian Yin, Michael K. Gilson, David L. Mobley, David A. Case, Ellen D. Zhong
doi: https://doi.org/10.1101/077248
Michael R. Shirts
1Department of Chemical and Biological Engineering, University of Colorado Boulder, Boulder, Colorado, USA
Christoph Klein
2Department of Chemical Engineering, Vanderbilt University, Nashville, TN, USA
Jason M. Swails
3Department of Chemistry and Chemical Biology, Rutgers University, Rutgers, NJ, USA
Jian Yin
4Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, CA, USA
Michael K. Gilson
5Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, CA, USA
David L. Mobley
6Departments of Pharmaceutical Sciences and Chemistry, University of California, Irvine, Irvine, CA, USA
David A. Case
7Department of Chemistry and Chemical Biology, Rutgers University, Rutgers, NJ, USA
Ellen D. Zhong
8Department of Chemical Engineering, University of Virginia, Charlottesville, VA, USA
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Posted September 25, 2016.
Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset
Michael R. Shirts, Christoph Klein, Jason M. Swails, Jian Yin, Michael K. Gilson, David L. Mobley, David A. Case, Ellen D. Zhong
bioRxiv 077248; doi: https://doi.org/10.1101/077248
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