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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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Bibliografske podrobnosti
Main Authors: Mohorič, Tomaž, Hribar-Lee, Barbara, Vlachy, Vojko
Format: Artigo
Jezik:Inglês
Izdano: AIP Publishing LLC 2014
Teme:
Online dostop: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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