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Journal Articles
- 2017
[j6]Stefan Güssregen, Hans Matter, Gerhard Hessler, Evanthia Lionta, Jochen Heil, Stefan M. Kast
:
Thermodynamic Characterization of Hydration Sites from Integral Equation-Derived Free Energy Densities: Application to Protein Binding Sites and Ligand Series. J. Chem. Inf. Model. 57(7): 1652-1666 (2017)- 2016
- [j5]Nicolas Tielker, Daniel Tomazic, Jochen Heil, Thomas Kloss, Sebastian Ehrhart, Stefan Güssregen, K. Friedemann Schmidt, Stefan M. Kast:
The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous pK a, and cyclohexane-water log D. J. Comput. Aided Mol. Des. 30(11): 1035-1044 (2016) - 2012
- [j4]Roland Frach, Jochen Heil, Stefan M. Kast:
Structure and thermodynamics of nonaqueous solvation by integral equation theory. J. Cheminformatics 4(S-1): 6 (2012) - [j3]Jochen Heil, Roland Frach, Stefan M. Kast:
Non-continuum solvation using the EC-RISM method applied to predict tautomer ratios, pKa and enantiomeric excess of alkylation reactions. J. Cheminformatics 4(S-1): 9 (2012) - 2010
- [j2]Stefan M. Kast, Jochen Heil, Stefan Güssregen, K. Friedemann Schmidt:
Prediction of tautomer ratios by embedded-cluster integral equation theory. J. Comput. Aided Mol. Des. 24(4): 343-353 (2010) - [j1]Stefan M. Kast, Jochen Heil, Stefan Güssregen, K. Friedemann Schmidt:
Erratum to: Prediction of tautomer ratios by embedded-cluster integral equation theory. J. Comput. Aided Mol. Des. 24(4): 355 (2010)
Coauthor Index
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