Stefan Güssregen

According to our database, Stefan Güssregen authored at least 14 papers between 1992 and 2021.

Collaborative distances:

• Dijkstra number of six.
• Erdős number of five.

2021

SAMPL7 physical property prediction from EC-RISM theory.

Nicolas Tielker, Stefan Güssregen, Stefan M. Kast

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

2020

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

2018

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

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., August, 2017

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., July, 2017

2016

The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous p<i>K</i> _a, and cyclohexane-water log <i>D</i>.

Nicolas Tielker, Daniel Tomazic, Jochen Heil, Thomas Kloss, Sebastian Ehrhart, Stefan Güssregen, K. Friedemann Schmidt, Stefan M. Kast

J. Comput. Aided Mol. Des., 2016

2014

Parameterization to NDDO-based polarizable force field.

Heike Thomas, Matthias Hennemann, Stefan Güssregen, Timothy Clark

J. Cheminformatics, 2014

Quantum-mechanics-based molecular interaction fields for 3D-QSAR.

Ahmed M. El Kerdawy, Stefan Güssregen, Hans Matter, Matthias Hennemann, Timothy Clark

J. Cheminformatics, 2014

2013

Quantum Mechanics-Based Properties for 3D-QSAR.

Ahmed M. El Kerdawy, Stefan Güssregen, Hans Matter, Matthias Hennemann, Timothy Clark

J. Chem. Inf. Model., 2013

2012

3D-QSAR Based on Quantum-Chemical Molecular Fields: Toward an Improved Description of Halogen Interactions.

Stefan Güssregen, Hans Matter, Gerhard Hessler, Marco Müller, K. Friedemann Schmidt, Timothy Clark

J. Chem. Inf. Model., 2012

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

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

1992

'ValleyScan': A new two-bond drive technique for the calculation of potential energy surfaces with less computational effort.

Gerhard Bringmann, Stefan Güssregen, Holger Busse

J. Comput. Aided Mol. Des., 1992