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Effects of the translational and rotational degrees of freedom on the hydration of simple solutes

Molecular dynamics simulations with separate thermostats for rotational and translational motion were used to study the effect of these degrees of freedom on the structure of water around model solutes. To describe water molecules we used the SPC/E model. The simplest solute studied here, the hydrop...

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Bibliografiske detaljer
Main Authors: Mohorič, Tomaž, Hribar-Lee, Barbara, Vlachy, Vojko
Format: Artigo
Sprog:Inglês
Udgivet: AIP Publishing LLC 2014
Fag:
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC4032416/
https://ncbi.nlm.nih.gov/pubmed/24832291
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4875280
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