Communication: Improved ab initio molecular dynamics by minimally biasing with experimental data.

White, Andrew D; Knight, Chris; Hocky, Glen M; Voth, Gregory A.

Afiliação

White AD; Department of Chemistry, James Franck Institute, and Institute for Biophysical Dynamics, The University of Chicago, 5735 S Ellis Ave., Chicago, Illinois 60637, USA.
Knight C; Leadership Computing Facility, Argonne National Laboratory, 9700 South Cass Avenue, Argonne, Illinois 60439, USA.
Hocky GM; Department of Chemistry, James Franck Institute, and Institute for Biophysical Dynamics, The University of Chicago, 5735 S Ellis Ave., Chicago, Illinois 60637, USA.
Voth GA; Department of Chemistry, James Franck Institute, and Institute for Biophysical Dynamics, The University of Chicago, 5735 S Ellis Ave., Chicago, Illinois 60637, USA.

J Chem Phys ; 146(4): 041102, 2017 01 28.

Article em En | MEDLINE | ID: mdl-28147531

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2017 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2017 Tipo de documento: Article