Publikationen der MSD-Gruppe

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)

Jameel, F.; Stein, M.: The many roles of solvent in homogeneous catalysis - The reductive amination showcase. Journal of Catalysis 405, S. 24 - 34 (2022)

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)

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)

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)

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)

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)

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)

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)

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)

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)

Schulze-Niemand, E.: Molecular Recognition and Selectivity: Computational Investigations on the Dynamics of Non-bonded Interactions. Dissertation, Otto-von-Guericke-Universität, Magdeburg (2022)

Sivasankaran, M.: Investigation of the hydrogen evolution reaction using homogeneous and heterogeneous catalysts. Master (2022)