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 predict...

Ausführliche Beschreibung

Bibliografische Detailangaben

Hauptverfasser:	Yunhui Peng, Ye Yang, Lin Li, Zhe Jia, Weiguo Cao, Emil Alexov
Format:	Artigo
Sprache:	Inglês
Veröffentlicht:	Frontiers Media S.A. 2019-09-01
Schriftenreihe:	Frontiers in Molecular Biosciences
Schlagworte:	electrostatic interaction steered molecular dynamics simulation protein-ligand binding spermine synthase electrostatic funnel electrostatic forces
Online-Zugang:	https://www.frontiersin.org/article/10.3389/fmolb.2019.00074/full
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