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A mixed alchemical and equilibrium dynamics to simulate heterogeneous dense fluids: Illustrations for Lennard-Jones mixtures and phospholipid membranes

An algorithm to efficiently simulate multi-component fluids is proposed and illustrated. The focus is on biological membranes that are heterogeneous and challenging to investigate quantitatively. To achieve rapid equilibration of spatially inhomogeneous fluids, we mix conventional molecular dynamics...

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Detalhes bibliográficos
Publicado no:J Chem Phys
Main Authors: Fathizadeh, Arman, Elber, Ron
Formato: Artigo
Idioma:Inglês
Publicado em: AIP Publishing LLC 2018
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC6018062/
https://ncbi.nlm.nih.gov/pubmed/30134684
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.5027078
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