SAMPL6 Octanol–water partition coefficients from alchemical free energy calculations with MBIS atomic charges
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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ژورنال
عنوان ژورنال: Journal of Computer-Aided Molecular Design
سال: 2020
ISSN: 0920-654X,1573-4951
DOI: 10.1007/s10822-020-00281-6