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Inclusion of Solvation and Entropy in the Knowledge-based Scoring Function for Protein-ligand Interactions

The effects of solvation and entropy play a critical role in determining the binding free energy in protein-ligand interactions. Despite the good balance between speed and accuracy, no current knowledge-based scoring functions account for the effects of solvation and configurational entropy explicit...

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Detalhes bibliográficos
Main Authors: Huang, Sheng-You, Zou, Xiaoqin
Formato: Artigo
Idioma:Inglês
Publicado em: 2010
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC3199178/
https://ncbi.nlm.nih.gov/pubmed/20088605
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ci9002987
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