Publications of the MSD Group

Barrera, J.; H. Haeri, H.; Heinrich, J.; Stein, M.; Hinderberger, D.; Kulak, N.: Impact of N-heteroaromatic N-termini in Cu(ii) ATCUN metallopeptides on their biorelevant redox activity. Dalton Transactions 52 (11), pp. 3279 - 3286 (2023)

Creutznacher, R.; Schulze-Niemand, E.; König, P.; Stanojlovic, V.; Mallagaray, A.; Peters, T.; Stein, M.; Schubert, M.: Conformational Control of Fast Asparagine Deamidation in a Norovirus Capsid Protein. Biochemistry 62 (5), pp. 1032 - 1043 (2023)

Gerlach, M.; Jameel, F.; Seidel-Morgenstern, A.; Stein, M.; Hamel, C.: Operando characterization of rhodium catalyst degradation in hydroformylation. Catalysis Science & Technology 13 (6), pp. 1788 - 1801 (2023)

Ilter, M.; Schulze-Niemand, E.; Naumann, M.; Stein, M.: Structural Dynamics of Lys11-Selective Deubiquitinylase Cezanne-1 during the Catalytic Cycle. Journal of Chemical Information and Modeling (2023)

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)

Díaz Mirón, J.E.Z.; Stein, M.: A benchmark for non-covalent interactions in organometallic crystals. Physical Chemistry Chemical Physics 24, pp. 29338 - 29349 (2022)

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

Kaim, V.; Joshi, M.; Stein, M.; Kaur-Ghumaan, S.: Mononuclear manganese complexes as hydrogen evolving catalysts. Frontiers in Chemistry 10, 993085 (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), pp. 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), pp. 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), pp. 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, pp. 1 - 20 (2022)

Benner, P.; Khoromskaia, V.; Khoromskij, B.; Kweyu, C. M.; Stein, M.: Regularization of Poisson-Boltzmann Type Equations with Singular Source Terms Using the Range-Separated Tensor Format. SIAM Journal on Scientific Computing 43 (1), pp. A415 - A445 (2021)

Boz, E.; Stein, M.: Accurate Receptor-Ligand Binding Free Energies from Fast QM Conformational Chemical Space Sampling. International Journal of Molecular Sciences 22 (6), 3078 (2021)

Heinrich, J.; Bossad-Ahmad, K.; Riisom, M.; Haeri, H. H.; Steel, T. R.; Hergl, V.; Langhans, A.; Schattschneider, C.; Barrera, J.; Jamieson, S. M. F. et al.; Stein, M.; Hinderberger, D.; Hartinger, C. G.; Bal, W.; Kulak, N.: Incorporation of β‐alanine in Cu(II) ATCUN peptide complexes increases ROS levels, DNA cleavage and antiproliferative activity. Chemistry – A European Journal 27 (72), pp. 18093 - 18102 (2021)

Huxoll, F.; Jameel, F.; Bianga, J.; Seidensticker, T.; Stein, M.; Sadowski, G.; Vogt, D.: Solvent Selection in Homogeneous Catalysis—Optimization of Kinetics and Reaction Performance. ACS Catalysis 11, pp. 590 - 594 (2021)

Jameel, F.; Stein, M.: Solvent effects in hydroformylation of long-chain olefins. Molecular Catalysis 503, 111429 (2021)

Kirschtowski, S.; Jameel, F.; Stein, M.; Seidel-Morgenstern, A.; Hamel, C.: Kinetics of the Reductive Amination of 1-Undecanal in Thermomorphic Multicomponent System. Chemical Engineering Science 230, 116187 (2021)