Self-Similarity of solvent-accessible surfaces of biological and synthetical macromolecules. - Carl-Dieter Zachmann; Stefan Michael Kast; Alla Sariban; Jürgen Brickmann (J. Comput. Chem., 1993)

Ewald summation versus direct summation of shifted-force potentials for the calculation of electrostatic interactions in solids: A quantitative study. - H. Dufner; Stefan M. Kast; Jürgen Brickmann; Michael Schlenkrich (J. Comput. Chem., 1997)

Parametrization Strategy for the MolFESD Concept: Quantitative Surface Representation of Local Hydrophobicity. - Robert Jäger; Stefan M. Kast; Jürgen Brickmann (J. Chem. Inf. Comput. Sci., 2003)

Prediction of tautomer ratios by embedded-cluster integral equation theory. - Stefan M. Kast; Jochen Heil; Stefan Güssregen; K. Friedemann Schmidt (J. Comput. Aided Mol. Des., 2010)

Erratum to: Prediction of tautomer ratios by embedded-cluster integral equation theory. - Stefan M. Kast; Jochen Heil; Stefan Güssregen; K. Friedemann Schmidt (J. Comput. Aided Mol. Des., 2010)

Structure and thermodynamics of nonaqueous solvation by integral equation theory. - Roland Frach; Jochen Heil; Stefan M. Kast (J. Cheminformatics, 2012)

Non-continuum solvation using the EC-RISM method applied to predict tautomer ratios, pKa and enantiomeric excess of alkylation reactions. - Jochen Heil; Roland Frach; Stefan M. Kast (J. Cheminformatics, 2012)

The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous pK a, and cyclohexane-water log D. - Nicolas Tielker; Daniel Tomazic; Jochen Heil; Thomas Kloss; Sebastian Ehrhart; Stefan Güssregen; K. Friedemann Schmidt; Stefan M. Kast (J. Comput. Aided Mol. Des., 2016)

Thermodynamic Characterization of Hydration Sites from Integral Equation-Derived Free Energy Densities: Application to Protein Binding Sites and Ligand Series. - Stefan Güssregen; Hans Matter; Gerhard Hessler; Evanthia Lionta; Jochen Heil; Stefan M. Kast (J. Chem. Inf. Model., 2017)

The hpCADD NDDO Hamiltonian: Parametrization. - Heike Thomas; Matthias Hennemann; Patrick Kibies; Franziska Hoffgaard; Stefan Güssregen; Gerhard Hessler; Stefan M. Kast; Timothy Clark (J. Chem. Inf. Model., 2017)

The SAMPL6 challenge on predicting aqueous pK a values from EC-RISM theory. - Nicolas Tielker; Lukas Eberlein; Stefan Güssregen; Stefan M. Kast (J. Comput. Aided Mol. Des., 2018)

The SAMPL6 challenge on predicting octanol-water partition coefficients from EC-RISM theory. - Nicolas Tielker; Daniel Tomazic; Lukas Eberlein; Stefan Güssregen; Stefan M. Kast (J. Comput. Aided Mol. Des., 2020)

Evaluation of log P, pKa, and log D predictions from the SAMPL7 blind challenge. - Teresa Danielle Bergazin; Nicolas Tielker; Yingying Zhang; Junjun Mao; Marilyn R. Gunner; Karol Francisco; Carlo Ballatore; Stefan M. Kast; David L. Mobley (J. Comput. Aided Mol. Des., 2021)

Quantum-mechanical property prediction of solvated drug molecules: what have we learned from a decade of SAMPL blind prediction challenges? - Nicolas Tielker; Lukas Eberlein; Gerhard Hessler; K. Friedemann Schmidt; Stefan Güssregen; Stefan M. Kast (J. Comput. Aided Mol. Des., 2021)

SAMPL7 physical property prediction from EC-RISM theory. - Nicolas Tielker; Stefan Güssregen; Stefan M. Kast (J. Comput. Aided Mol. Des., 2021)