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 (DG). The DIA method estimates the DG 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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Bibliographic Details
Main Authors: Haruki Nakamura (Author), Yoshifumi Fukunishi (Author)
Format: Book
Published: MDPI AG, 2013-04-01T00:00:00Z.
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3rd Floor Main Library

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Call Number: A1234.567
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