Publications 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)

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)

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)