Learning the Quantum Centroid Force Correction in Molecular Systems: A Localized Approach

Molecular mechanics (MM) is a powerful tool to study the properties of molecular systems in the fields of biology and materials science. With the development of ab initio force field and the application of ab initio potential energy surface, the nuclear quantum effect (NQE) is becoming increasingly...

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Detalles Bibliográficos
Autores principales: Wu, Chuixiong, Li, Ruye, Yu, Kuang
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2022
Materias:
Molecular Biosciences
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9161153/
https://www.ncbi.nlm.nih.gov/pubmed/35664679
http://dx.doi.org/10.3389/fmolb.2022.851311

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9161153/
https://www.ncbi.nlm.nih.gov/pubmed/35664679
http://dx.doi.org/10.3389/fmolb.2022.851311

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