Stefan M. Kast

14 papers Journal 14
YearRankTypeTitle / Venue / Authors
2021 J jnl
Evaluation of log P, pK
J. Comput. Aided Mol. Des.
Teresa Danielle Bergazin, Nicolas Tielker, Yingying Zhang, Junjun Mao, Marilyn R. Gunner, Karol Francisco, Carlo Ballatore, Stefan M. Kast, David L. Mobley
2021 J jnl
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.
Nicolas Tielker, Lukas Eberlein, Gerhard Hessler, K. Friedemann Schmidt, Stefan Güssregen, Stefan M. Kast
2021 J jnl
SAMPL7 physical property prediction from EC-RISM theory.
J. Comput. Aided Mol. Des.
Nicolas Tielker, Stefan Güssregen, Stefan M. Kast
2020 J jnl
The SAMPL6 challenge on predicting octanol-water partition coefficients from EC-RISM theory.
J. Comput. Aided Mol. Des.
Nicolas Tielker, Daniel Tomazic, Lukas Eberlein, Stefan Güssregen, Stefan M. Kast
2018 J jnl
The SAMPL6 challenge on predicting aqueous pK a values from EC-RISM theory.
J. Comput. Aided Mol. Des.
Nicolas Tielker, Lukas Eberlein, Stefan Güssregen, Stefan M. Kast
2017 J jnl
The hpCADD NDDO Hamiltonian: Parametrization.
J. Chem. Inf. Model.
Heike Thomas, Matthias Hennemann, Patrick Kibies, Franziska Hoffgaard, Stefan Güssregen, Gerhard Hessler, Stefan M. Kast, Timothy Clark
2017 J jnl
Thermodynamic Characterization of Hydration Sites from Integral Equation-Derived Free Energy Densities: Application to Protein Binding Sites and Ligand Series.
J. Chem. Inf. Model.
Stefan Güssregen, Hans Matter, Gerhard Hessler, Evanthia Lionta, Jochen Heil, Stefan M. Kast
2016 J jnl
The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous p
J. Comput. Aided Mol. Des.
Nicolas Tielker, Daniel Tomazic, Jochen Heil, Thomas Kloss, Sebastian Ehrhart, Stefan Güssregen, K. Friedemann Schmidt, Stefan M. Kast
2012 J jnl
Non-continuum solvation using the EC-RISM method applied to predict tautomer ratios, pK
J. Cheminformatics
Jochen Heil, Roland Frach, Stefan M. Kast
2012 J jnl
Structure and thermodynamics of nonaqueous solvation by integral equation theory.
J. Cheminformatics
Roland Frach, Jochen Heil, Stefan M. Kast
2010 J jnl
Erratum to: Prediction of tautomer ratios by embedded-cluster integral equation theory.
J. Comput. Aided Mol. Des.
Stefan M. Kast, Jochen Heil, Stefan Güssregen, K. Friedemann Schmidt
2010 J jnl
Prediction of tautomer ratios by embedded-cluster integral equation theory.
J. Comput. Aided Mol. Des.
Stefan M. Kast, Jochen Heil, Stefan Güssregen, K. Friedemann Schmidt
2003 J jnl
Parametrization Strategy for the MolFESD Concept: Quantitative Surface Representation of Local Hydrophobicity.
J. Chem. Inf. Comput. Sci.
Robert Jäger, Stefan M. Kast, Jürgen Brickmann
1997 J jnl
Ewald summation versus direct summation of shifted-force potentials for the calculation of electrostatic interactions in solids: A quantitative study.
J. Comput. Chem.
H. Dufner, Stefan M. Kast, Jürgen Brickmann, Michael Schlenkrich