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Influence of Ethanol Parametrization on Diffusion Coefficients Using OPLS-AA Force Field

Molecular dynamics simulations employing the all-atom optimized potential for liquid simulations (OPLS-AA) force field were performed for determining self-diffusion coefficients ([Formula: see text]) of ethanol and tracer diffusion coefficients ([Formula: see text]) of solutes in ethanol at several...

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Detalles Bibliográficos
Autores principales:	Zêzere, Bruno, Fonseca, Tiago V. B., Portugal, Inês, Simões, Mário M. Q., Silva, Carlos M., Gomes, José R. B.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2023
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10138630/ https://www.ncbi.nlm.nih.gov/pubmed/37108479 http://dx.doi.org/10.3390/ijms24087316

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