Prediction of octanol-water partition coefficients for the SAMPL6-log P molecules using molecular dynamics simulations with OPLS-AA, AMBER and CHARMM force fields - researchr publication

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Shujie Fan, Bogdan I. Iorga, Oliver Beckstein. Prediction of octanol-water partition coefficients for the SAMPL6-log P molecules using molecular dynamics simulations with OPLS-AA, AMBER and CHARMM force fields. Journal of Computer-Aided Molecular Design, 34(5):543-560, 2020. [doi]

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