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Treating Entropy and Conformational Changes in Implicit Solvent Simulations of Small Molecules

Implicit solvent models are increasingly popular for estimating aqueous solvation (hydration) free energies in molecular simulations and other applications. In many cases, parameters for these models are derived to reproduce experimental values for small molecule hydration free energies. Often, thes...

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Detalhes bibliográficos
Main Authors: Mobley, David L., Dill, Ken A., Chodera, John D.
Formato: Artigo
Idioma:Inglês
Publicado em: 2008
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC2745223/
https://ncbi.nlm.nih.gov/pubmed/18171044
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp0764384
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