Publications MSD group
Journal Article (8)
2022
Journal Article
1254, 132358 (2022)
Synthesis, molecular docking and some metabolic enzyme inhibition properties of biphenyl-substituted chalcone derivatives. Journal of Molecular Structure
Journal Article
24, pp. 29338 - 29349 (2022)
A benchmark for non-covalent interactions in organometallic crystals. Physical Chemistry Chemical Physics
Journal Article
405, pp. 24 - 34 (2022)
The many roles of solvent in homogeneous catalysis - The reductive amination showcase. Journal of Catalysis
Journal Article
10, 993085 (2022)
Mononuclear manganese complexes as hydrogen evolving catalysts. Frontiers in Chemistry
Journal Article
11 (1), e202100238 (2022)
Mechanism of Diiron Hydrogenase Complexes Controlled by Nature of Bridging Dithiolate Ligand. ChemistryOpen
Journal Article
30 (1), pp. 22 - 33 (2022)
Ovarian tumor domain proteases in pathogen infection. Trends in Microbiology
Journal Article
90 (4), pp. 947 - 958 (2022)
Substrate‐assisted activation and selectivity of the bacterial RavD effector deubiquitinylase. Proteins: Structure, Function, and Bioinformatics
Journal Article
33 (7), pp. 533 - 550 (2022)
Computational studies with flavonoids and terpenoids as BRPF1 inhibitors: in silico biological activity prediction, molecular docking, molecular dynamics simulations, MM/PBSA calculations. SAR and QSAR in Environmental Research Book Chapter (2)
2022
Book Chapter
Kinetic Modeling of Complex Catalytic Reactions in Multiphase Systems. In: Integrated Chemical Processes in Liquid Multiphase Systems, pp. 101 - 149 (Eds. Kraume, M.; Enders, S.). Walter de Gruyter GmbH, Berlin/Boston (2022)
Book Chapter
Solvent Selection for Reactions in Liquid Phases. In: Integrated Chemical Processes in Liquid Multiphase Systems, pp. 523 - 535 (Eds. Kraume, M.; Enders, S.; Drews, A.; Schomäcker, R.; Engell, S. et al.). Walter de Gruyter GmbH, Berlin/Boston (2022)
Talk (5)
2022
Talk
Conformational Transitions in the Catalytic Cycle of Cezanne-1. 17th German Conference on Cheminformatics and EuroSAMPL Satellite Workshop, Garmisch-Partenkirchen, Germany (2022)
Talk
The multitude of roles of solvent in homogeneous catalysis. ACS Fall Meeting, Chicago, IL, USA (2022)
Talk
Screening, identification and targeting of active molecules. First annual meeting of ProteoCure, Ljubljana, Slovenia (2022)
Talk
Non-Covalent Interactions in Molecular Receptors and Crystals. Bunsen-Tagung 2022 - Understanding Dispersion Interactions in Molecular Chemistry, Giessen, Germany (2022)
Talk
Accurate Receptor-Ligand Binding Free Energies from Fast QM Conformational Chemical Space Sampling. 17th German Conference on Cheminformatics and EuroSAMPL Satellite Workshop, Garmisch-Partenkirchen, Germany (2022)
Poster (7)
2022
Poster
Non-Covalent Interactions in Molecular Receptors and Crystals. CRC Computational Chemistry Gordon Research Conference “Multiscale Modeling of Complex Systems: Methods and Applications", Castelldefels, Spain (2022)
Poster
Conformational Transitions in the Catalytic Cycle of Cezanne‐1. Hybrid Workshop "Computer Simulation and Therory of Macromolecules", Hünfeld, Germany (2022)
Poster
Conformational Transitions in the Catalytic Cycle of Cezanne-1. Konferenz XI. ZOMES, Magdeburg, Germany (2022)
Poster
Conformational Transitions in the Catalytic Cycle of Cezanne-1. EMBO Workshop - Ubiquitin and ubiquitin-like proteins in health and diseases, Cavtat, Croatia (2022)
Poster
Solvent Selection for Sustainable Homogeneously Catalyzed Reactions. 58th Symposium on Theoretical Chemistry, Heidelberg, Germany (2022)
Poster
ffect of Different Bridging Dithiolate Ligands on Hydrogen Evolution Mechanism: A Computational Study. 58th Symposium on Theoretical Chemistry, Heidelberg, Germany (2022)
Poster
Effect of Axial and Equatorial Ligands in Controlling the Reactivity of Iron(IV)‐Oxo Species: Single‐State vs. Two‐State Reactivity. 58th Symposium on Theoretical Chemistry, Heidelberg, Germany (2022)
Thesis - PhD (1)
2022
Thesis - PhD
Molecular Recognition and Selectivity: Computational Investigations on the Dynamics of Non-bonded Interactions. Dissertation, Otto-von-Guericke-Universität, Magdeburg (2022)
Thesis - Master (1)
2022
Thesis - Master
Investigation of the hydrogen evolution reaction using homogeneous and heterogeneous catalysts. Master (2022)