SAMPL6 Octanol-water partition coefficients from alchemical free energy calculations with MBIS atomic charges

Maximiliano Riquelme, Esteban Vöhringer-Martinez. SAMPL6 Octanol-water partition coefficients from alchemical free energy calculations with MBIS atomic charges. Journal of Computer-Aided Molecular Design, 34(4):327-334, 2020. [doi]

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