Stefan M. Kast

Publication Activity (10 Years)

Years Active: 1997-2021
Publications (10 Years): 8

Top Topics

Prediction Algorithm

Integral Equation

Protein Protein

Top Venues

J. Comput. Aided Mol. Des.

J. Chem. Inf. Model.

Publications

Teresa Danielle Bergazin, Nicolas Tielker, Yingying Zhang, Junjun Mao, Marilyn R. Gunner, Karol Francisco, Carlo Ballatore, Stefan M. Kast, David L. Mobley
, and log D predictions from the SAMPL7 blind challenge. J. Comput. Aided Mol. Des. 35 (7) (2021)
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) (2021)
Nicolas Tielker, Stefan Güssregen, Stefan M. Kast
SAMPL7 physical property prediction from EC-RISM theory. J. Comput. Aided Mol. Des. 35 (8) (2021)
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) (2020)
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) (2018)
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) (2017)
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) (2017)
Nicolas Tielker, Daniel Tomazic, Jochen Heil, Thomas Kloss, Sebastian Ehrhart, Stefan Güssregen, K. Friedemann Schmidt, Stefan M. Kast
. J. Comput. Aided Mol. Des. 30 (11) (2016)
Jochen Heil, Roland Frach, Stefan M. Kast
and enantiomeric excess of alkylation reactions. J. Cheminformatics 4 (S-1) (2012)
Roland Frach, Jochen Heil, Stefan M. Kast
Structure and thermodynamics of nonaqueous solvation by integral equation theory. J. Cheminformatics 4 (S-1) (2012)
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) (2010)
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) (2010)
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) (2003)
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) (1997)