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

Research output: Contribution to journal › Article › peer-review

209 Scopus citations

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Chemistry

Computer Science

Biochemistry, Genetics and Molecular Biology