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Efficient Calculation of Configurational Entropy from Molecular Simulations by Combining the Mutual-Information Expansion and Nearest-Neighbor Methods
Changes in the configurational entropies of molecules make important contributions to free energies of reaction for processes such as protein-folding, noncovalent association, and conformational change. However, obtaining entropy from molecular simulations represents a long-standing computational ch...
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| Autors principals: | , , , |
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| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
2008
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2620139/ https://ncbi.nlm.nih.gov/pubmed/18293293 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.20919 |
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