Effect of Atomic Charges on Octanol–Water Partition Coefficient Using Alchemical Free Energy Calculation

Effect of Atomic Charges on Octanol–Water Partition Coefficient Using Alchemical Free Energy Calculation

The octanol–water partition coefficient (logPow) is an important index for measuring solubility, membrane permeability, and bioavailability in the drug discovery field. In this paper, the logPow values of 58 compounds were predicted by alchemical free energy calculation using molecular dynamics simu...

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Bibliographic Details
Main Authors: Koji Ogata, Makoto Hatakeyama, Shinichiro Nakamura
Format: Article
Language:English
Published: MDPI AG 2018-02-01
Series:Molecules
Subjects:
MD simulation
thermodynamic integration
solvation environment
atomic charge
Online Access:http://www.mdpi.com/1420-3049/23/2/425

Internet

http://www.mdpi.com/1420-3049/23/2/425

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