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Hydration Free Energy from Orthogonal Space Random Walk and Polarizable Force Field
[Image: see text] The orthogonal space random walk (OSRW) method has shown enhanced sampling efficiency in free energy calculations from previous studies. In this study, the implementation of OSRW in accordance with the polarizable AMOEBA force field in TINKER molecular modeling software package is...
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| Hlavní autoři: | , , , , |
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| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
American
Chemical Society
2014
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| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4089918/ https://ncbi.nlm.nih.gov/pubmed/25018674 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct500202q |
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