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A displaced-solvent functional analysis of model hydrophobic enclosures

Calculation of protein-ligand binding affinities continues to be a hotbed of research. Although many techniques for computing protein-ligand binding affinities have been introduced--ranging from computationally very expensive approaches, such as free energy perturbation (FEP) theory; to more approxi...

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Main Authors: Abel, Robert, Wang, Lingle, Friesner, Richard A., Berne, B. J.
Formato: Artigo
Idioma:Inglês
Publicado: 2010
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Acceso en liña:https://ncbi.nlm.nih.gov/pmc/articles/PMC2996620/
https://ncbi.nlm.nih.gov/pubmed/21135914
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct100215c
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