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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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Gorde:
Xehetasun bibliografikoak
Argitaratua izan da:Molecules
Egile Nagusiak: Gu, Junfeng, Li, Hongxia, Wang, Xicheng
Formatua: Artigo
Hizkuntza:Inglês
Argitaratua: MDPI 2015
Gaiak:
Sarrera elektronikoa: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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