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Improved Estimation of Protein-Ligand Binding Free Energy by Using the Ligand-Entropy and Mobility of Water Molecules

We previously developed the direct interaction approximation (DIA) method to estimate the protein-ligand binding free energy (ΔG). The DIA method estimates the ΔG value based on the direct van der Waals and electrostatic interaction energies between the protein and the ligand. In the current study,...

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Detalles Bibliográficos
Autores principales:	Fukunishi, Yoshifumi, Nakamura, Haruki
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2013
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3817721/ https://www.ncbi.nlm.nih.gov/pubmed/24276169 http://dx.doi.org/10.3390/ph6050604

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