The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous pK

Authors :: Nicolas, Tielker
Daniel, Tomazic
Jochen, Heil
Thomas, Kloss
Sebastian, Ehrhart
Stefan, Güssregen
K Friedemann, Schmidt
Stefan M, Kast
Source :: Journal of computer-aided molecular design. 30(11)
Publication Year :: 2016
Abstract: We predict cyclohexane-water distribution coefficients (log D

Subjects :: Models, Chemical
Molecular Structure
Pharmaceutical Preparations
Solubility
Cyclohexanes
Solvents
Quantum Theory
Thermodynamics
Water
Computer Simulation

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