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SAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute conformational sampling

Tyler Luchko, Nikolay Blinov, Garrett C. Limon, Kevin P. Joyce, Andriy Kovalenko. SAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute conformational sampling. Journal of Computer-Aided Molecular Design, 30(11):1115-1127, 2016. [doi]

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