Dual QM and MM Approach for Computing Equilibrium Isotope Fractionation Factor of Organic Species in Solution

A dual QM and MM approach for computing equilibrium isotope effects has been described. In the first partition, the potential energy surface is represented by a combined quantum mechanical and molecular mechanical (QM/MM) method, in which a solute molecule is treated quantum mechanically, and the re...

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Detalles Bibliográficos
Autores principales: Liu, Meiyi, Youmans, Katelyn N., Gao, Jiali
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2018
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6222756/
https://www.ncbi.nlm.nih.gov/pubmed/30326599
http://dx.doi.org/10.3390/molecules23102644

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6222756/
https://www.ncbi.nlm.nih.gov/pubmed/30326599
http://dx.doi.org/10.3390/molecules23102644

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