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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Detalles Bibliográficos
Autores principales: Gu, Junfeng, Li, Hongxia, Wang, Xicheng
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2015
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6332444/
https://www.ncbi.nlm.nih.gov/pubmed/26506335
http://dx.doi.org/10.3390/molecules201019236

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6332444/
https://www.ncbi.nlm.nih.gov/pubmed/26506335
http://dx.doi.org/10.3390/molecules201019236

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