SAMPL6: calculation of macroscopic pK a values from ab initio quantum mechanical free energies - researchr publication

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Edithe Selwa, Ian M. Kenney, Oliver Beckstein, Bogdan I. Iorga. SAMPL6: calculation of macroscopic pK a values from ab initio quantum mechanical free energies. Journal of Computer-Aided Molecular Design, 32(10):1203-1216, 2018. [doi]

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