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Efficient formulation of polarizable Gaussian multipole electrostatics for biomolecular simulations

Molecular dynamics simulations of biomolecules have been widely adopted in biomedical studies. As classical point-charge models continue to be used in routine biomolecular applications, there have been growing demands on developing polarizable force fields for handling more complicated biomolecular...

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Detalhes bibliográficos
Publicado no:J Chem Phys
Main Authors: Wei, Haixin, Qi, Ruxi, Wang, Junmei, Cieplak, Piotr, Duan, Yong, Luo, Ray
Formato: Artigo
Idioma:Inglês
Publicado em: AIP Publishing LLC 2020
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC7502018/
https://ncbi.nlm.nih.gov/pubmed/32962395
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/5.0019560
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