Effect of Atomic Charges on Octanol–Water Partition Coefficient Using Alchemical Free Energy Calculation
نویسندگان
چکیده
منابع مشابه
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 simulation. In free energy calculations, the atomic charges of the compounds are always fixed. Howeve...
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Free energies of solvation (ΔG) in water and n-octanol have been computed for common drug molecules by molecular dynamics simulations with an additive fixed-charge force field. The impact of the electrostatic interactions was investigated by computing the partial atomic charges with four methods that all fit the charges from the quantum mechanically determined electrostatic potential (ESP). Due...
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ژورنال
عنوان ژورنال: Molecules
سال: 2018
ISSN: 1420-3049
DOI: 10.3390/molecules23020425