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Efficient calculation of molecular configurational entropies using an information theoretic approximation
Accurate computation of free energy changes upon molecular binding remains a challenging problem, and changes in configurational entropy are especially difficult due both to the potentially large numbers of local minima, anharmonicity, and high-order coupling among degrees of freedom. Here we propos...
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| Main Authors: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
2012
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| Assuntos: | |
| Acceso en liña: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3465721/ https://ncbi.nlm.nih.gov/pubmed/22229789 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp2068123 |
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