Stefan M. Kast
Orcid: 0000-0001-7346-7064
According to our database1,
Stefan M. Kast
authored at least 15 papers
between 1993 and 2021.
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Bibliography
2021
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?
J. Comput. Aided Mol. Des., 2021
Evaluation of log P, pK<sub>a</sub>, and log D predictions from the SAMPL7 blind challenge.
J. Comput. Aided Mol. Des., 2021
2020
The SAMPL6 challenge on predicting octanol-water partition coefficients from EC-RISM theory.
J. Comput. Aided Mol. Des., 2020
2018
J. Comput. Aided Mol. Des., 2018
2017
Thermodynamic Characterization of Hydration Sites from Integral Equation-Derived Free Energy Densities: Application to Protein Binding Sites and Ligand Series.
J. Chem. Inf. Model., July, 2017
2016
The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous p<i>K</i> <sub>a</sub>, and cyclohexane-water log <i>D</i>.
J. Comput. Aided Mol. Des., 2016
2012
Non-continuum solvation using the EC-RISM method applied to predict tautomer ratios, pK<sub>a</sub> and enantiomeric excess of alkylation reactions.
J. Cheminformatics, 2012
J. Cheminformatics, 2012
2010
Erratum to: Prediction of tautomer ratios by embedded-cluster integral equation theory.
J. Comput. Aided Mol. Des., 2010
J. Comput. Aided Mol. Des., 2010
2003
Parametrization Strategy for the MolFESD Concept: Quantitative Surface Representation of Local Hydrophobicity.
J. Chem. Inf. Comput. Sci., 2003
1997
Ewald summation versus direct summation of shifted-force potentials for the calculation of electrostatic interactions in solids: A quantitative study.
J. Comput. Chem., 1997
1993
Self-Similarity of solvent-accessible surfaces of biological and synthetical macromolecules.
J. Comput. Chem., 1993