Statistical Estimation of the Protein-Ligand Binding Free Energy Based On Direct Protein-Ligand Interaction Obtained by Molecular Dynamics Simulation

Statistical Estimation of the Protein-Ligand Binding Free Energy Based On Direct Protein-Ligand Interaction Obtained by Molecular Dynamics Simulation

We have developed a method for estimating protein-ligand binding free energy (DG) based on the direct protein-ligand interaction obtained by a molecular dynamics simulation. Using this method, we estimated the DG value statistically by the average values of the van der Waals and electrostatic intera...

Full description

Bibliographic Details
Main Authors: Haruki Nakamura, Yoshifumi Fukunishi
Format: Article
Language:English
Published: MDPI AG 2012-09-01
Series:Pharmaceuticals
Subjects:
protein-ligand docking
molecular dynamics simulation
protein-ligand binding free energy
Online Access:http://www.mdpi.com/1424-8247/5/10/1064

Internet

http://www.mdpi.com/1424-8247/5/10/1064

Similar Items