Estimation of frequency factors for the calculation of kinetic isotope effects from classical and path integral free energy simulations.

Giese, Timothy J; York, Darrin M.

Afiliação

Giese TJ; Laboratory for Biomolecular Simulation Research, Institute for Quantitative Biomedicine and Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey 08854, USA.
York DM; Laboratory for Biomolecular Simulation Research, Institute for Quantitative Biomedicine and Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey 08854, USA.

J Chem Phys ; 158(17)2023 May 07.

Article em En | MEDLINE | ID: mdl-37125722

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