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ORCIDStefan Güssregen
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Journal Articles
- 2021
[j14]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): 453-472 (2021)- [j13]Nicolas Tielker, Stefan Güssregen, Stefan M. Kast:
SAMPL7 physical property prediction from EC-RISM theory. J. Comput. Aided Mol. Des. 35(8): 933-941 (2021) - 2020
- [j12]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): 453-461 (2020) - 2018
- [j11]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): 1151-1163 (2018) - 2017
- [j10]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): 1652-1666 (2017) - [j9]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): 1907-1922 (2017) - 2016
- [j8]Nicolas Tielker, Daniel Tomazic, Jochen Heil, Thomas Kloss, Sebastian Ehrhart, Stefan Güssregen, K. Friedemann Schmidt, Stefan M. Kast:
The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous pK a, and cyclohexane-water log D. J. Comput. Aided Mol. Des. 30(11): 1035-1044 (2016) - 2014
- [j7]Ahmed M. El Kerdawy, Stefan Güssregen, Hans Matter, Matthias Hennemann, Timothy Clark:
Quantum-mechanics-based molecular interaction fields for 3D-QSAR. J. Cheminformatics 6(S-1): 10 (2014) - [j6]Heike Thomas, Matthias Hennemann, Stefan Güssregen, Timothy Clark:
Parameterization to NDDO-based polarizable force field. J. Cheminformatics 6(S-1): 53 (2014) - 2013
- [j5]Ahmed M. El Kerdawy, Stefan Güssregen, Hans Matter, Matthias Hennemann, Timothy Clark:
Quantum Mechanics-Based Properties for 3D-QSAR. J. Chem. Inf. Model. 53(6): 1486-1502 (2013) - 2012
- [j4]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): 2441-2453 (2012) - 2010
- [j3]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): 343-353 (2010) - [j2]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): 355 (2010) - 1992
- [j1]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): 505-512 (1992)
Coauthor Index
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