The SAMPL5 challenge for embedded-cluster integral equation...

Journal of Computer-Aided Molecular Design 2016 / 11 Vol. 30; Iss. 11

The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous pKa, and cyclohexane–water logD

Tielker, Nicolas, Tomazic, Daniel, Heil, Jochen, Kloss, Thomas, Ehrhart, Sebastian, Güssregen, Stefan, Schmidt, K. Friedemann, Kast, Stefan M.
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Volume:
30
Language:
english
Journal:
Journal of Computer-Aided Molecular Design
DOI:
10.1007/s10822-016-9939-7
Date:
November, 2016
File:
PDF, 1.26 MB
english, 2016
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