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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 (ΔG) based on the direct protein-ligand interaction obtained by a molecular dynamics simulation. Using this method, we estimated the ΔG value statistically by the average values of the van der Waals and electrostatic intera...

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Detalles Bibliográficos
Autores principales:	Fukunishi, Yoshifumi, Nakamura, Haruki
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2012
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3816655/ https://www.ncbi.nlm.nih.gov/pubmed/24281257 http://dx.doi.org/10.3390/ph5101064

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