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A Self-Adaptive Steered Molecular Dynamics Method Based on Minimization of Stretching Force Reveals the Binding Affinity of Protein–Ligand Complexes

Binding affinity prediction of protein–ligand complexes has attracted widespread interest. In this study, a self-adaptive steered molecular dynamics (SMD) method is proposed to reveal the binding affinity of protein–ligand complexes. The SMD method is executed through adjusting pulling direction to...

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Detalhes bibliográficos
Publicado no:Molecules
Main Authors: Gu, Junfeng, Li, Hongxia, Wang, Xicheng
Formato: Artigo
Idioma:Inglês
Publicado em: MDPI 2015
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC6332444/
https://ncbi.nlm.nih.gov/pubmed/26506335
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/molecules201019236
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