DFMD: Fast and Effective DelPhiForce Steered Molecular Dynamics Approach to Model Ligand Approach Toward a Receptor: Application to Spermine Synthase Enzyme

Here we report a novel approach, the DelPhiForce Molecular Dynamics (DFMD) method, for steered molecular dynamics simulations to model receptor-ligand association involving charged species. The main purpose of developing DFMD is to simulate ligand's trajectory toward the receptor and thus to pr...

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Detalhes bibliográficos
Publicado no:Front Mol Biosci
Main Authors: Peng, Yunhui, Yang, Ye, Li, Lin, Jia, Zhe, Cao, Weiguo, Alexov, Emil
Formato: Artigo
Idioma:Inglês
Publicado em: Frontiers Media S.A. 2019
Assuntos:
Molecular Biosciences
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC6737077/
https://ncbi.nlm.nih.gov/pubmed/31552265
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3389/fmolb.2019.00074
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