Publikationen der MSD-Gruppe

Zeitschriftenartikel (9)

2022
Zeitschriftenartikel
Burmaoglu, S.; Kazancioglu, E. A.; Kazancioglu, M. Z.; Sağlamtaş, R.; Yalcin-Özkat, G.; Gulcin, I.; Algul, O.: Synthesis, molecular docking and some metabolic enzyme inhibition properties of biphenyl-substituted chalcone derivatives. Journal of Molecular Structure 1254, 132358 (2022)
Zeitschriftenartikel
Jameel, F.; Stein, M.: The many roles of solvent in homogeneous catalysis - The reductive amination showcase. Journal of Catalysis 405, S. 24 - 34 (2022)
Zeitschriftenartikel
Kaim, V.; Joshi, M.; Stein, M.; Kaur-Ghumaan, S.: Mononuclear manganese complexes as hydrogen evolving catalysts. Frontiers in Chemistry 10, 993085 (2022)
Zeitschriftenartikel
Kweyu, C. M.; Feng, L.; Stein, M.; Benner, P.: Reduced Basis Method for the Nonlinear Poisson-Boltzmann Equation regularized by the Range-Separated Canonical Tensor Format. International Journal of Nonlinear Sciences and Numerical Simulation (2022)
Zeitschriftenartikel
Natarajan, M.; Kumar, N.; Joshi, M.; Stein, M.; Kaur‐Ghumaan, S.: Mechanism of Diiron Hydrogenase Complexes Controlled by Nature of Bridging Dithiolate Ligand. ChemistryOpen 11 (1), e202100238 (2022)
Zeitschriftenartikel
Schlüter, D.; Schulze-Niemand, E.; Stein, M.; Naumann, M.: Ovarian tumor domain proteases in pathogen infection. Trends in Microbiology 30 (1), S. 22 - 33 (2022)
Zeitschriftenartikel
Schulze-Niemand, E.; Naumann, M.; Stein, M.: Substrate‐assisted activation and selectivity of the bacterial RavD effector deubiquitinylase. Proteins: Structure, Function, and Bioinformatics 90 (4), S. 947 - 958 (2022)
Zeitschriftenartikel
Yalcin-Özkat, G.: 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 33 (7), S. 533 - 550 (2022)
Zeitschriftenartikel
Yalcin-Özkat, G.; Ersan, R. H.; Ulger, M.; Ulger, S. T.; Burmaoglu, S.; Yildiz, I.; Algul, O.: Design, synthesis, and computational studies of benzimidazole derivatives as new antitubercular agents. Journal of Biomolecular Structure and Dynamics, S. 1 - 20 (2022)

Vortrag (5)

2022
Vortrag
Ilter, M.; Schulze-Niemand, E.; Naumann, M.; Stein, M.: Conformational Transitions in the Catalytic Cycle of Cezanne-1. 17th German Conference on Cheminformatics and EuroSAMPL Satellite Workshop, Garmisch-Partenkirchen, Germany (2022)
Vortrag
Jameel, F.; Stein, M.: The multitude of roles of solvent in homogeneous catalysis. ACS Fall Meeting, Chicago, IL, USA (2022)
Vortrag
Stein, M.: Screening, identification and targeting of active molecules. First annual meeting of ProteoCure, Ljubljana, Slovenia (2022)
Vortrag
Stein, M.; Boz, E.; Heimsaat, M.: Non-Covalent Interactions in Molecular Receptors and Crystals. Bunsen-Tagung 2022 - Understanding Dispersion Interactions in Molecular Chemistry, Giessen, Germany (2022)
Vortrag
Stein, M.; Boz, E.; Yalcin-Özkat, G.: 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
Boz, E.; Stein, M.: 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
Ilter, M.; Schulze-Niemand, E.; Naumann, M.; Stein, M.: Conformational Transitions in the Catalytic Cycle of Cezanne‐1. Hybrid Workshop "Computer Simulation and Therory of Macromolecules", Hünfeld, Germany (2022)
Poster
Ilter, M.; Schulze-Niemand, E.; Naumann, M.; Stein, M.: Conformational Transitions in the Catalytic Cycle of Cezanne-1. Konferenz XI. ZOMES, Magdeburg, Germany (2022)
Poster
Ilter, M.; Schulze-Niemand, E.; Naumann, M.; Stein, M.: Conformational Transitions in the Catalytic Cycle of Cezanne-1. EMBO Workshop - Ubiquitin and ubiquitin-like proteins in health and diseases, Cavtat, Croatia (2022)
Poster
Jameel, F.; Stein, M.: Solvent Selection for Sustainable Homogeneously Catalyzed Reactions. 58th Symposium on Theoretical Chemistry, Heidelberg, Germany (2022)
Poster
Joshi, M.; Stein, M.: ffect of Different Bridging Dithiolate Ligands on Hydrogen Evolution Mechanism: A Computational Study. 58th Symposium on Theoretical Chemistry, Heidelberg, Germany (2022)
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