Publications of the MSD Group

Cabral, T. L. G.; Brussolo da Silva, J. P.; Tormena, C. F.; Stein, M.: Molecular Recognition and Chiral Discrimination from NMR and Multi‐Scale Simulations. Chemistry – A European Journal 31 (25), e202404694 (2025)

Elmaci, D. N.; Hopping, G.; Hoffmann, W.; Muttenthaler, M.; Stein, M.: The structural integrity of human TFF1 under reducing conditions. Redox Biology 81, 103534 (2025)

Gerlach, M.; Huxoll, F.; Jameel, F.; Stein, M.; Seidel-Morgenstern, A.; Hamel, C.; Sadowski, G.: Activity-based approach to predict the effect of solvent composition on the reaction kinetics of hydroformylation. Chemical Engineering Journal 513, 162959 (2025)

Ilter, M.; Escorcia Cabrera, A.; Schulze-Niemand, E.; Naumann, M.; Stein, M.: Activation and Reactivity of the Deubiquitinylase OTU Cezanne-2 from MD Simulations and QM/MM Calculations. Journal of Chemical Information and Modeling 65 (2), pp. 921 - 936 (2025)

Kirschtowski, S.; Jameel, F.; Kumar, P.; Stein, M.; Gerlach, M.; Hamel, C.: Mechanistic Kinetic Modeling of the Rhodium-Catalyzed Hydroaminomethylation of 1-Decene: Influence of Hydrogen on Catalyst Species by Forced Gas Phase Perturbations. Industrial & Engineering Chemistry Research 64 (25), pp. 12558 - 12576 (2025)

Kumar, R.; Escorcia Cabrera, A. M.; Stein, M.: Fully Oxidized State of the Oxygen-Tolerant [NiFe] Hydrogenase fromHydrogenophilus thermoluteolusSH: A Quantum Mechanics Cluster and Quantum Mechanics/Molecular Mechanics Study. Inorganic Chemistry 64 (19), pp. 9558 - 9570 (2025)

Kweyu, C. M.; Khoromskaia, V.; Khoromskij, B.; Stein, M.; Benner, P.: Solution Decomposition for the Nonlinear Poisson-Boltzmann Equation using the Range-Separated Tensor Format. SIAM Journal on Scientific Computing 47 (1), pp. B87 - B107 (2025)

Malviya, N.; Kumar, R.; Stein, M.; Swadźba-Kwaśny, M.: Binding Dynamics of Biomimetic Zinc–Cyclen Ionic Liquid Catalyst to Enhance CO2Hydrolysis Kinetics. ACS Sustainable Chemistry & Engineering 13 (40), pp. 17014 - 17025 (2025)

Otta, J.; Mikuláštík, J.; Šípka, R.; Stein, M.; Kühne, I. A.; Vrňata, M.; Vlček, J.: Fullerene-Doped Poly(ionic liquids) as Small Molecular Gas Sensors─Control of Intermolecular Interactions. ACS Omega 10 (1), pp. 1364 - 1372 (2025)

Agarwal, T.; Joshi, M.; Ritu; Stein, M.; Kaur-Ghumaan, S.: Design of Rigidified μ-(9-Fluorenethiolate) {FeFe} Hydrogen Evolving Catalysts. Organometallics 43 (24), pp. 3096 - 3105 (2024)

Coux, O.; Farràs, R.; Abbas, M.; Barrio, R.; Blattner, C.; Brix, K.; Chachami, G.; Chevet, E.; Clague, M. J.; Dantuma, N. et al.; Rankov, A. D.; Galdeano, C.; Giglione, C.; Glickman, M. H.; Lalmanach, G.; Lindon, C.; Matthiesen, R.; Meroni, G.; Pick, E.; Poidevin, L.; Rivas, C.; Rodriguez, M. S.; Sammler, E.; Shiber, A.; Skoulakis, E. M.C.; Stein, M.; Vertegaal, A. C.O.: ProteoCure: A European network to fine-tune the proteome. Biochimie 226, pp. 4 - 9 (2024)

Güner, E.; Özkan, Ö.; Yalçin-Özkat, G.; Ölgen, S.: Determination of Novel SARS-CoV-2 Inhibitors by Combination of Deep Learning, In silico Analysis and Similarity Search. Medicinal Chemistry 20 (2), pp. 153 - 231 (2024)

Hussein, F. A.; Joshi, M.; Kaur-Ghumaan, S.; Stein, M.: Hydrogen Evolving Mono‐Nuclear Manganese Complexes with Carefully Positioned Pyridine Base Ligands. ChemCatChem 16 (18), e202400450 (2024)

Jameel, F.; Stein, M.: Chemical accuracy for ligand-receptor binding Gibbs energies through multi-level SQM/QM calculations. Physical Chemistry Chemical Physics 26, pp. 21197 - 21203 (2024)

Özkiliç, Y.; Stein, M.: Modelling the elusive conformational activation in kynurenine 3-monooxygenase. Organic & Biomolecular Chemistry 22, pp. 6550 - 6560 (2024)

Raabe, J.-C.; Jameel, F.; Stein, M.; Albert, J.; Poller, M. J.: Heteroelements in polyoxometalates: a study on the influence of different group 15 elements on polyoxometalate formation. Dalton Transactions 53, pp. 454 - 466 (2024)

Tenberg, V.; Sadeghi, M.; Schultheis, A.; Joshi, M.; Stein, M.; Lorenz, H.: Aqueous solution and solid-state behaviour ofl-homophenylalanine: experiment, modelling, and DFT calculations. RSC Advances 14, pp. 10580 - 10589 (2024)

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)

Gavutis, M.; Schulze-Niemand, E.; Lee, H.-H.; Liedberg, B.; Stein, M.; Valiokas, R.: Bilayer lipid membrane formation on surface assemblies with sparsely distributed tethers. Nanoscale 15, pp. 9759 - 9774 (2023)