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A Mixed QM/MM Scoring Function to Predict Protein-Ligand Binding Affinity

Computational methods for predicting protein-ligand binding free energy continue to be popular as a potential cost-cutting method in the drug discovery process. However, accurate predictions are often difficult to make as estimates must be made for certain electronic and entropic terms in convention...

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Detalhes bibliográficos
Main Authors: Hayik, Seth A., Dunbrack, Roland, Merz, Kenneth M.
Formato: Artigo
Idioma:Inglês
Publicado em: 2010
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC3017370/
https://ncbi.nlm.nih.gov/pubmed/21221417
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct100315g
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