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

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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Bibliographic Details
Main Authors: Yunhui Peng, Ye Yang, Lin Li, Zhe Jia, Weiguo Cao, Emil Alexov
Format: Article
Language:English
Published: Frontiers Media S.A. 2019-09-01
Series:Frontiers in Molecular Biosciences
Subjects:
electrostatic interaction
steered molecular dynamics simulation
protein-ligand binding
spermine synthase
electrostatic funnel
electrostatic forces
Online Access:https://www.frontiersin.org/article/10.3389/fmolb.2019.00074/full

Internet

https://www.frontiersin.org/article/10.3389/fmolb.2019.00074/full

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