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Journal Articles
- 2021
[j15]Nicolas Tielker, Lukas Eberlein, Gerhard Hessler, K. Friedemann Schmidt
, Stefan Güssregen, Stefan M. Kast:
Quantum-mechanical property prediction of solvated drug molecules: what have we learned from a decade of SAMPL blind prediction challenges? J. Comput. Aided Mol. Des. 35(4): 453-472 (2021)- [j14]Teresa Danielle Bergazin, Nicolas Tielker, Yingying Zhang, Junjun Mao, Marilyn R. Gunner, Karol Francisco, Carlo Ballatore, Stefan M. Kast, David L. Mobley:
Evaluation of log P, pKa, and log D predictions from the SAMPL7 blind challenge. J. Comput. Aided Mol. Des. 35(7): 771-802 (2021) - [j13]Nicolas Tielker, Stefan Güssregen, Stefan M. Kast:
SAMPL7 physical property prediction from EC-RISM theory. J. Comput. Aided Mol. Des. 35(8): 933-941 (2021) - 2020
- [j12]Nicolas Tielker, Daniel Tomazic, Lukas Eberlein, Stefan Güssregen, Stefan M. Kast:
The SAMPL6 challenge on predicting octanol-water partition coefficients from EC-RISM theory. J. Comput. Aided Mol. Des. 34(4): 453-461 (2020) - 2018
- [j11]Nicolas Tielker, Lukas Eberlein, Stefan Güssregen, Stefan M. Kast:
The SAMPL6 challenge on predicting aqueous pK a values from EC-RISM theory. J. Comput. Aided Mol. Des. 32(10): 1151-1163 (2018) - 2017
- [j10]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) - [j9]Heike Thomas, Matthias Hennemann, Patrick Kibies, Franziska Hoffgaard, Stefan Güssregen, Gerhard Hessler, Stefan M. Kast, Timothy Clark:
The hpCADD NDDO Hamiltonian: Parametrization. J. Chem. Inf. Model. 57(8): 1907-1922 (2017) - 2016
- [j8]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
- [j7]Roland Frach, Jochen Heil, Stefan M. Kast:
Structure and thermodynamics of nonaqueous solvation by integral equation theory. J. Cheminformatics 4(S-1): 6 (2012) - [j6]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
- [j5]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) - [j4]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) - 2003
- [j3]Robert Jäger, Stefan M. Kast, Jürgen Brickmann:
Parametrization Strategy for the MolFESD Concept: Quantitative Surface Representation of Local Hydrophobicity. J. Chem. Inf. Comput. Sci. 43(1): 237-247 (2003) - 1997
- [j2]H. Dufner, Stefan M. Kast, Jürgen Brickmann, Michael Schlenkrich:
Ewald summation versus direct summation of shifted-force potentials for the calculation of electrostatic interactions in solids: A quantitative study. J. Comput. Chem. 18(5): 660-676 (1997) - 1993
- [j1]Carl-Dieter Zachmann, Stefan Michael Kast, Alla Sariban, Jürgen Brickmann:
Self-Similarity of solvent-accessible surfaces of biological and synthetical macromolecules. J. Comput. Chem. 14(11): 1290-1300 (1993)
Coauthor Index
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