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A Multi-Scale Method for Dynamics Simulation in Continuum Solvent Models I: Finite-Difference Algorithm for Navier-Stokes Equation

A multi-scale framework is proposed for more realistic molecular dynamics simulations in continuum solvent models by coupling a molecular mechanics treatment of solute with a fluid mechanics treatment of solvent. This article reports our initial efforts to formulate the physical concepts necessary f...

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Detalhes bibliográficos
Publicado no:Chem Phys Lett
Main Authors: Xiao, Li, Cai, Qin, Li, Zhilin, Zhao, Hongkai, Luo, Ray
Formato: Artigo
Idioma:Inglês
Publicado em: 2014
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC4231827/
https://ncbi.nlm.nih.gov/pubmed/25404761
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.cplett.2014.10.033
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