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Extraction of Configurational Entropy from Molecular Simulations via an Expansion Approximation

A method is presented for extracting the configurational entropy of solute molecules from molecular dynamics simulations, in which the entropy is computed as an expansion of multi-dimensional mutual information terms, which account for correlated motions amongst the various internal degrees of freed...

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Autori principali: Killian, Benjamin J., Kravitz, Joslyn Yudenfreund, Gilson, Michael K.
Natura: Artigo
Lingua:Inglês
Pubblicazione: 2007
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Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC2707031/
https://ncbi.nlm.nih.gov/pubmed/17640119
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.2746329
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