Stefan Güssregen

Publication Activity (10 Years)

Years Active: 1992-2021
Publications (10 Years): 7

Top Topics

Integral Equation

Quantum Mechanics

Protein Families

Top Venues

J. Comput. Aided Mol. Des.

J. Chem. Inf. Model.

J. Cheminformatics

Publications

Nicolas Tielker, Lukas Eberlein, Gerhard Hessler, K. Friedemann Schmidt, Stefan Güssregen, Stefan M. Kast
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. 35 (4) (2021)
Nicolas Tielker, Stefan Güssregen, Stefan M. Kast
SAMPL7 physical property prediction from EC-RISM theory. J. Comput. Aided Mol. Des. 35 (8) (2021)
Nicolas Tielker, Daniel Tomazic, Lukas Eberlein, Stefan Güssregen, Stefan M. Kast
The SAMPL6 challenge on predicting octanol-water partition coefficients from EC-RISM theory. J. Comput. Aided Mol. Des. 34 (4) (2020)
Nicolas Tielker, Lukas Eberlein, Stefan Güssregen, Stefan M. Kast
The SAMPL6 challenge on predicting aqueous pK a values from EC-RISM theory. J. Comput. Aided Mol. Des. 32 (10) (2018)
Heike Thomas, Matthias Hennemann, Patrick Kibies, Franziska Hoffgaard, Stefan Güssregen, Gerhard Hessler, Stefan M. Kast, Timothy Clark
The hpCADD NDDO Hamiltonian: Parametrization. J. Chem. Inf. Model. 57 (8) (2017)
Stefan Güssregen, Hans Matter, Gerhard Hessler, Evanthia Lionta, Jochen Heil, Stefan M. Kast
Thermodynamic Characterization of Hydration Sites from Integral Equation-Derived Free Energy Densities: Application to Protein Binding Sites and Ligand Series. J. Chem. Inf. Model. 57 (7) (2017)
Nicolas Tielker, Daniel Tomazic, Jochen Heil, Thomas Kloss, Sebastian Ehrhart, Stefan Güssregen, K. Friedemann Schmidt, Stefan M. Kast
. J. Comput. Aided Mol. Des. 30 (11) (2016)
Ahmed El Kerdawy, Stefan Güssregen, Hans Matter, Matthias Hennemann, Timothy Clark
Quantum-mechanics-based molecular interaction fields for 3D-QSAR. J. Cheminformatics 6 (S-1) (2014)
Heike Thomas, Matthias Hennemann, Stefan Güssregen, Timothy Clark
Parameterization to NDDO-based polarizable force field. J. Cheminformatics 6 (S-1) (2014)
Ahmed El Kerdawy, Stefan Güssregen, Hans Matter, Matthias Hennemann, Timothy Clark
Quantum Mechanics-Based Properties for 3D-QSAR. J. Chem. Inf. Model. 53 (6) (2013)
Stefan Güssregen, Hans Matter, Gerhard Hessler, Marco Müller, K. Friedemann Schmidt, Timothy Clark
3D-QSAR Based on Quantum-Chemical Molecular Fields: Toward an Improved Description of Halogen Interactions. J. Chem. Inf. Model. 52 (9) (2012)
Stefan M. Kast, Jochen Heil, Stefan Güssregen, K. Friedemann Schmidt
Erratum to: Prediction of tautomer ratios by embedded-cluster integral equation theory. J. Comput. Aided Mol. Des. 24 (4) (2010)
Stefan M. Kast, Jochen Heil, Stefan Güssregen, K. Friedemann Schmidt
Prediction of tautomer ratios by embedded-cluster integral equation theory. J. Comput. Aided Mol. Des. 24 (4) (2010)
Gerhard Bringmann, Stefan Güssregen, Holger Busse
'ValleyScan': A new two-bond drive technique for the calculation of potential energy surfaces with less computational effort. J. Comput. Aided Mol. Des. 6 (5) (1992)