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On the importance of accounting for nuclear quantum effects in ab initio calibrated force fields in biological

Leonid Pereyaslavets1, Igor Kurnikov2, Ganesh Kamath2

  • 1InterX Inc., Berkeley, CA 94710; leonid.pereyaslavets@interxinc.com michael.levitt@stanford.edu.

Proceedings of the National Academy of Sciences of the United States of America
|August 22, 2018
PubMed

Keywords:
ab initioalkanesforce fieldnuclear quantum effectpath integral molecular dynamics

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