A Self-Adaptive Steered Molecular Dynamics Method Based on Minimization of Stretching Force Reveals the Binding Affinity of Protein–Ligand Complexes

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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Bibliographic Details
Main Authors: Junfeng Gu, Hongxia Li, Xicheng Wang
Format: Article
Language:English
Published: MDPI AG 2015-10-01
Series:Molecules
Subjects:
binding affinity
steered molecular dynamics
rupture force
protein–ligand unbinding
optimization
Online Access:http://www.mdpi.com/1420-3049/20/10/19236

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