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.

Afiliación

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 en En | MEDLINE | ID: mdl-37125722

Texto completo: 1 Base de datos: MEDLINE Idioma: En Revista: J Chem Phys Año: 2023 Tipo del documento: Article

Texto completo: 1 Base de datos: MEDLINE Idioma: En Revista: J Chem Phys Año: 2023 Tipo del documento: Article