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Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset
Ecology
Molecular Biology
Spectroscopy
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Authors
Michael Shirts
,
Christoph Klein
Jason Swails
,
Jian Yin
,
Michael Gilson
,
David Mobley
,
David Case
+5 authors
,
Ellen Zhong
Journal
Journal of Computer-Aided Molecular Design
Published
Oct 27, 2016
DOI
10.1007/s10822-016-9977-1
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