Pegylated Phosphine Ligands in Iridium(I) Catalyzed Hydrogen Isotope Exchange Reactions in Aqueous Buffers
Martinelli, Elisa, Spiller, Marie, Weck, Remo, Llompart, Pierre, Minoletti, Claire, Güssregen, Stefan, Sib, Anna, Derdau, Volker
Published in Chemistry : a European journal (27.08.2024)
Published in Chemistry : a European journal (27.08.2024)
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Journal Article
C−H Functionalization—Prediction of Selectivity in Iridium(I)‐Catalyzed Hydrogen Isotope Exchange Competition Reactions
Valero, Mégane, Kruissink, Thomas, Blass, Jennifer, Weck, Remo, Güssregen, Stefan, Plowright, Alleyn T., Derdau, Volker
Published in Angewandte Chemie International Edition (27.03.2020)
Published in Angewandte Chemie International Edition (27.03.2020)
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Journal Article
Significantly improved radiochemical yields in gaseous tritium reactions by iridium()-catalyzed hydrogen isotope exchange
Morawietz, Patrick, Weck, Remo, Scholte, Andrew A, Atzrodt, Jens, Güssregen, Stefan, Derdau, Volker
Published in Green chemistry : an international journal and green chemistry resource : GC (20.06.2022)
Published in Green chemistry : an international journal and green chemistry resource : GC (20.06.2022)
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Journal Article
Hydrogen Isotope Exchange by Homogeneous Iridium Catalysis in Aqueous Buffers with Deuterium or Tritium Gas
Stork, Carla Marie, Weck, Remo, Valero, Mégane, Kramp, Henrik, Güssregen, Stefan, Waldvogel, Siegfried R., Sib, Anna, Derdau, Volker
Published in Angewandte Chemie International Edition (12.06.2023)
Published in Angewandte Chemie International Edition (12.06.2023)
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Journal Article
The SAMPL6 challenge on predicting aqueous pK a values from EC-RISM theory
Tielker, Nicolas, Eberlein, Lukas, Güssregen, Stefan, Kast, Stefan M
Published in Journal of computer-aided molecular design (01.10.2018)
Published in Journal of computer-aided molecular design (01.10.2018)
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Journal Article
Automated Design of Macrocycles for Therapeutic Applications: From Small Molecules to Peptides and Proteins
Sindhikara, Dan, Wagner, Michael, Gkeka, Paraskevi, Güssregen, Stefan, Tiwari, Garima, Hessler, Gerhard, Yapici, Engin, Li, Ziyu, Evers, Andreas
Published in Journal of medicinal chemistry (22.10.2020)
Published in Journal of medicinal chemistry (22.10.2020)
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Computational Investigation of Drug Phototoxicity: Photosafety Assessment, Photo-Toxophore Identification, and Machine Learning
Schmidt, Friedemann, Wenzel, Jan, Halland, Nis, Güssregen, Stefan, Delafoy, Laure, Czich, Andreas
Published in Chemical research in toxicology (18.11.2019)
Published in Chemical research in toxicology (18.11.2019)
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Journal Article
Thermodynamic Characterization of Hydration Sites from Integral Equation-Derived Free Energy Densities: Application to Protein Binding Sites and Ligand Series
Güssregen, Stefan, Matter, Hans, Hessler, Gerhard, Lionta, Evanthia, Heil, Jochen, Kast, Stefan M
Published in Journal of chemical information and modeling (24.07.2017)
Published in Journal of chemical information and modeling (24.07.2017)
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Journal Article
SAMPL7 physical property prediction from EC-RISM theory
Tielker, Nicolas, Güssregen, Stefan, Kast, Stefan M.
Published in Journal of computer-aided molecular design (01.08.2021)
Published in Journal of computer-aided molecular design (01.08.2021)
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Journal Article
Quantum–mechanical property prediction of solvated drug molecules: what have we learned from a decade of SAMPL blind prediction challenges?
Tielker, Nicolas, Eberlein, Lukas, Hessler, Gerhard, Schmidt, K. Friedemann, Güssregen, Stefan, Kast, Stefan M.
Published in Journal of computer-aided molecular design (01.04.2021)
Published in Journal of computer-aided molecular design (01.04.2021)
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Journal Article
pK a calculations for tautomerizable and conformationally flexible molecules: partition function vs. state transition approach
Tielker, Nicolas, Eberlein, Lukas, Chodun, Christian, Güssregen, Stefan, Kast, Stefan M
Published in Journal of molecular modeling (01.05.2019)
Published in Journal of molecular modeling (01.05.2019)
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Journal Article
The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous pK a , and cyclohexane-water log D
Tielker, Nicolas, Tomazic, Daniel, Heil, Jochen, Kloss, Thomas, Ehrhart, Sebastian, Güssregen, Stefan, Schmidt, K Friedemann, Kast, Stefan M
Published in Journal of computer-aided molecular design (01.11.2016)
Published in Journal of computer-aided molecular design (01.11.2016)
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Journal Article
Impact of Applicability Domains to Generative Artificial Intelligence
Langevin, Maxime, Grebner, Christoph, Güssregen, Stefan, Sauer, Susanne, Li, Yi, Matter, Hans, Bianciotto, Marc
Published in ACS omega (27.06.2023)
Published in ACS omega (27.06.2023)
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Journal Article
The hpCADD NDDO Hamiltonian: Parametrization
Thomas, Heike B, Hennemann, Matthias, Kibies, Patrick, Hoffgaard, Franziska, Güssregen, Stefan, Hessler, Gerhard, Kast, Stefan M, Clark, Timothy
Published in Journal of chemical information and modeling (28.08.2017)
Published in Journal of chemical information and modeling (28.08.2017)
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Journal Article
Quantum Mechanics-Based Properties for 3D-QSAR
El Kerdawy, Ahmed, Güssregen, Stefan, Matter, Hans, Hennemann, Matthias, Clark, Timothy
Published in Journal of chemical information and modeling (24.06.2013)
Published in Journal of chemical information and modeling (24.06.2013)
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Journal Article