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Prediction of the Water Content in Protein Binding Sites

An efficient molecular simulation methodology has been developed to determine the positioning of water molecules in the binding site of a protein or protein-ligand complex. Occupancies and absolute binding free energies of water molecules are computed using a statistical thermodynamics approach. The...

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Detalhes bibliográficos
Main Authors: Michel, Julien, Tirado-Rives, Julian, Jorgensen, William L.
Formato: Artigo
Idioma:Inglês
Publicado em: 2009
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC2891159/
https://ncbi.nlm.nih.gov/pubmed/19754086
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp9047456
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