Optimizing molecular potential models by imposing kinetic constraints with path reweighting.

Bolhuis, Peter G; Brotzakis, Z Faidon; Keller, Bettina G.

Afiliação

Bolhuis PG; van 't Hoff Institute for Molecular Sciences, University of Amsterdam, P.O. Box 94157, 1090 GD Amsterdam, The Netherlands.
Brotzakis ZF; Department of Chemistry, University of Cambridge, Cambridge CB2 1EW, United Kingdom.
Keller BG; Department of Biology, Chemistry, Pharmacy, Freie Universität Berlin, Arnimallee 22, D-14195 Berlin, Germany.

J Chem Phys ; 159(7)2023 Aug 21.

Article em En | MEDLINE | ID: mdl-37581416

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2023 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2023 Tipo de documento: Article