Stefan M Kast

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 17

Top Topics

Aqueous Solution

Molecular Dynamics

Top Venues

Journal of computer-aided molecular design

Journal of chemical theory and computation

Physical chemistry chemical physics : PCCP

Journal of chemical information and modeling

This page only lists publications with an associated author ORCID identifier.

Publications

Stefan Maste, Bikramjit Sharma, Tim Pongratz, Bastian Grabe, Wolf Hiller, Markus Beck Erlach, Werner Kremer, Hans Robert Kalbitzer, Dominik Marx, Stefan M Kast
The accuracy limit of chemical shift predictions for species in aqueous solution. Physical chemistry chemical physics : PCCP 26 (7) (2024)
Stefan Maste, Bikramjit Sharma, Tim Pongratz, Bastian Grabe, Wolf Hiller, Markus Beck Erlach, Werner Kremer, Hans Robert Kalbitzer, Dominik Marx, Stefan M Kast
The accuracy limit of chemical shift predictions for species in aqueous solution. Physical chemistry chemical physics : PCCP (2024)
Van Anh Tran, Markus Teucher, Laura Galazzo, Bikramjit Sharma, Tim Pongratz, Stefan M Kast, Dominik Marx, Enrica Bordignon, Alexander Schnegg, Frank Neese
Dissecting the Molecular Origin of g -Tensor Heterogeneity and Strain in Nitroxide Radicals in Water: Electron Paramagnetic Resonance Experiment versus Theory. The journal of physical chemistry. A (2023)
Teresa Danielle Bergazin, Nicolas Tielker, Yingying Zhang, Junjun Mao, M R Gunner, Karol Francisco, Carlo Ballatore, Stefan M Kast, David L Mobley
Evaluation of log P, pKa, and log D predictions from the SAMPL7 blind challenge. Journal of computer-aided molecular design 35 (7) (2021)
Nicolas Tielker, Stefan Güssregen, Stefan M Kast
SAMPL7 physical property prediction from EC-RISM theory. Journal of computer-aided molecular design 35 (8) (2021)
Bikramjit Sharma, Van Anh Tran, Tim Pongratz, Laura Galazzo, Irina Zhurko, Enrica Bordignon, Stefan M Kast, Frank Neese, Dominik Marx
A Joint Venture of Ab Initio Molecular Dynamics, Coupled Cluster Electronic Structure Methods, and Liquid-State Theory to Compute Accurate Isotropic Hyperfine Constants of Nitroxide Probes in Water. Journal of chemical theory and computation 17 (10) (2021)
Marco Potowski, Verena B K Kunig, Lukas Eberlein, Alexandros Vakalopoulos, Stefan M Kast, Andreas Brunschweiger
Chemically Stabilized DNA Barcodes for DNA-Encoded Chemistry. Angewandte Chemie (International ed. in English) 60 (36) (2021)
Lukas Eberlein, Frank R Beierlein, Nico J R van Eikema Hommes, Ashish Radadiya, Jochen Heil, Steven A Benner, Timothy Clark, Stefan M Kast, Nigel G J Richards
Tautomeric Equilibria of Nucleobases in the Hachimoji Expanded Genetic Alphabet. Journal of chemical theory and computation 16 (4) (2020)
Nicolas Tielker, Daniel Tomazic, Lukas Eberlein, Stefan Güssregen, Stefan M Kast
The SAMPL6 challenge on predicting octanol-water partition coefficients from EC-RISM theory. Journal of computer-aided molecular design 34 (4) (2020)
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? Journal of computer-aided molecular design 35 (4) (2020)
Nicolas Tielker, Lukas Eberlein, Christian Chodun, Stefan Güssregen, Stefan M Kast
pKa calculations for tautomerizable and conformationally flexible molecules: partition function vs. state transition approach. Journal of molecular modeling 25 (5) (2019)
Jana Fassunke, Fabienne Müller, Marina Keul, Sebastian Michels, Marcel A Dammert, Anna Schmitt, Dennis Plenker, Jonas Lategahn, Carina Heydt, Johannes Brägelmann, Hannah L Tumbrink, Yannic Alber, Sebastian Klein, Alena Heimsoeth, Ilona Dahmen, Rieke N Fischer, Matthias Scheffler, Michaela A Ihle, Vanessa Priesner, Andreas H Scheel, Svenja Wagener, Anna Kron, Konrad Frank, Katia Garbert, Thorsten Persigehl, Michael Püsken, Stefan Haneder, Bernhard Schaaf, Ernst Rodermann, Walburga Engel-Riedel, Enriqueta Felip, Egbert F Smit, Sabine Merkelbach-Bruse, H Christian Reinhardt, Stefan M Kast, Jürgen Wolf, Daniel Rauh, Reinhard Büttner, Martin L Sos
Overcoming EGFRG724S-mediated osimertinib resistance through unique binding characteristics of second-generation EGFR inhibitors. Nature communications 9 (1) (2018)
Nicolas Tielker, Lukas Eberlein, Stefan Güssregen, Stefan M Kast
The SAMPL6 challenge on predicting aqueous pKa values from EC-RISM theory. Journal of computer-aided molecular design 32 (10) (2018)
Oliver Rauh, Martin Urban, Leonhard M Henkes, Tobias Winterstein, Timo Greiner, James L Van Etten, Anna Moroni, Stefan M Kast, Gerhard Thiel, Indra Schroeder
Identification of Intrahelical Bifurcated H-Bonds as a New Type of Gate in K+ Channels. Journal of the American Chemical Society 139 (22) (2017)
Heike B Thomas, Matthias Hennemann, Patrick Kibies, Franziska Hoffgaard, Stefan Güssregen, Gerhard Hessler, Stefan M Kast, Timothy Clark
The hpCADD NDDO Hamiltonian: Parametrization. Journal of chemical information and modeling 57 (8) (2017)
Rasmus A X Persson, Viren Pattni, Anurag Singh, Stefan M Kast, Matthias Heyden
Signatures of Solvation Thermodynamics in Spectra of Intermolecular Vibrations. Journal of chemical theory and computation 13 (9) (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. Journal of chemical information and modeling 57 (7) (2017)