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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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| Main Authors: | , , |
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| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
AIP Publishing LLC
2014
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| 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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