Stefan Güssregen

14 papers Journal 14
YearRankTypeTitle / Venue / Authors
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
2014 J jnl
Parameterization to NDDO-based polarizable force field.
J. Cheminformatics
Heike Thomas, Matthias Hennemann, Stefan Güssregen, Timothy Clark
2014 J jnl
Quantum-mechanics-based molecular interaction fields for 3D-QSAR.
J. Cheminformatics
Ahmed M. El Kerdawy, Stefan Güssregen, Hans Matter, Matthias Hennemann, Timothy Clark
2013 J jnl
Quantum Mechanics-Based Properties for 3D-QSAR.
J. Chem. Inf. Model.
Ahmed M. El Kerdawy, Stefan Güssregen, Hans Matter, Matthias Hennemann, Timothy Clark
2012 J jnl
3D-QSAR Based on Quantum-Chemical Molecular Fields: Toward an Improved Description of Halogen Interactions.
J. Chem. Inf. Model.
Stefan Güssregen, Hans Matter, Gerhard Hessler, Marco Müller, K. Friedemann Schmidt, Timothy Clark
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
1992 J jnl
'ValleyScan': A new two-bond drive technique for the calculation of potential energy surfaces with less computational effort.
J. Comput. Aided Mol. Des.
Gerhard Bringmann, Stefan Güssregen, Holger Busse