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A SAMPL journey: From 2 over 5 to 6 and 6.II, and back to square one

A SAMPL journey: From 2 over 5 to 6 and 6.II, and back to square one. Outline Molecular solvation thermodynamics by 3D RISM / EC-RISM theory Progress along challenges SAMPL2: tautomers SAMPL5: log D (cyclohexane/water) SAMPL6 / 6.II: pK a / log P (octanol/water) Retrospective analysis

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Submission setup - PowerPoint PPT Presentation

A SAMPL journey: From 2 over 5 to 6 and 6.II, and back to square one