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]

Authors

Maximiliano Riquelme

This author has not been identified. Look up 'Maximiliano Riquelme' in Google

Esteban Vöhringer-Martinez

This author has not been identified. Look up 'Esteban Vöhringer-Martinez' in Google