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 journalArticlepeer-review

265 Scopus citations

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Chemistry

Computer Science

Biochemistry, Genetics and Molecular Biology