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Ligand-Binding Site Structure Refinement Using Molecular Dynamics with Restraints Derived from Predicted Binding Site Templates

Accurate modeling of ligand-binding site structures plays a critical role in structure-based virtual screening. However, the structures of ligand-binding site in most predicted protein models are generally of low quality and in need of refinements. In this work, we present a ligand-binding site stru...

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Detalhes bibliográficos
Publicado no:J Chem Theory Comput
Main Authors: Guterres, Hugo, Lee, Hui Sun, Im, Wonpil
Formato: Artigo
Idioma:Inglês
Publicado em: 2019
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC6884403/
https://ncbi.nlm.nih.gov/pubmed/31557013
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.9b00751
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