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...

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Detalhes bibliográficos

Principais autores:	Haruki Nakamura, Yoshifumi Fukunishi
Formato:	Artigo
Idioma:	Inglês
Publicado em:	MDPI AG 2012-09-01
coleção:	Pharmaceuticals
Assuntos:	protein-ligand docking molecular dynamics simulation protein-ligand binding free energy
Acesso em linha:	http://www.mdpi.com/1424-8247/5/10/1064
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