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Refinement of the OPLSAA Force-Field for Liquid Alcohols
[Image: see text] We employ the popular all-atom optimized potential for liquid simulations, OPLSAA, force-field to model 17 different alcohols in the liquid state. Using the standard simulation protocol for few hundred nanosecond time periods, we find that 1-octanol, 1-nonanol, and 1-decanol underg...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2018
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6643393/ https://www.ncbi.nlm.nih.gov/pubmed/31458394 http://dx.doi.org/10.1021/acsomega.8b03132 |