Comparison of Additive and Polarizable Models with Explicit Treatment of Long-Range Lennard-Jones Interactions using Alkane Simulations

Long-range Lennard-Jones (LJ) interactions have a significant impact on the structural and thermodynamic properties of nonpolar systems. While several methods have been introduced for the treatment of long-range LJ interactions in molecular dynamics (MD) simulations, increased accuracy and extended...

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Publicado en:J Chem Theory Comput
Main Authors: Leonard, Alison N., Simmonett, Andrew C., Pickard, Frank C., Huang, Jing, Venable, Richard M., Klauda, Jeffery B., Brooks, Bernard R., Pastor, Richard W.
Formato: Artigo
Idioma:Inglês
Publicado: 2018
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Article
Acceso en liña:https://ncbi.nlm.nih.gov/pmc/articles/PMC6295151/
https://ncbi.nlm.nih.gov/pubmed/29268012
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.7b00948
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