Schulze-Niemand, E.; Naumann, M.; Stein, M.: The Activation and Selectivity of the Legionella RavD Deubiquitinase. Frontiers in Molecular Biosciences 8, 770320 (2021)

Sivakumar, D.; Stein, M.: Binding of SARS-CoV Covalent Non-Covalent Inhibitors to the SARS-CoV-2 Papain-Like Protease and Ovarian Tumor Domain Deubiquitinases. Biomolecules 11, 802 (2021)

Yalçin-Özkat, G.: Molecular Modeling Strategies of Cancer Multidrug Resistance. Drug Resistance Updates 59, 100789 (2021)

Creutznacher, R.; Schulze, E.; Wallmann, G.; Peters, T.; Stein, M.; Mallagaray, A.: Chemical-Shift Perturbations Reflect Bile Acid Binding to Norovirus Coat Protein - Recognition Comes in Different Flavors. ChemBioChem: A European Journal of Chemical Biology 21 (7), pp. 1007 - 1021 (2020)

Kühne, I. A.; Barker, A.; Zhang, F.; Stamenov, P.; O’Doherty, O.; Müller-Bunz, H.; Stein, M.; Rodriguez, B. J.; Morgan, G. G.: Modulation of Jahn-Teller Distortion and Electromechanical Response in a Mn3+ Spin Crossover Complex. Journal of Physics: Condensed Matter 32 (40), 404002 (2020)

Kweyu, C. M.; Feng, L.; Stein, M.; Benner, P.: Fast Solution of the Linearized Poisson-Boltzmann Equation with nonaffine Parametrized Boundary Conditions Using the Reduced Basis Method. Computing and Visualization in Science 23 (1-4), 15, 19 pages (2020)

Sivakumar, D.; Kumar, V.; Naumann, M.; Stein, M.: Activation and selectivity of OTUB-1 and OTUB-2 deubiquitinylases. Journal of Biological Chemistry 295 (20), pp. 6972 - 6982 (2020)

Dreimann, J. M.; Kohls, E.; Warmeling, H. F. W.; Stein, M.; Guo, L. F.; Garland, M.; Dinh, T. N.; Vorholt, A. J.: In Situ Infrared Spectroscopy as a Tool for Monitoring Molecular Catalyst for Hydroformylation in Continuous Processes. ACS Catalysis 9, pp. 4308 - 4319 (2019)

Edler, E.; Stein, M.: Recognition and stabilization of geranylgeranylated human Rab5 by the GDP Dissociation Inhibitor (GDI). Small GTPases 10 (3), pp. 227 - 242 (2019)

Jameel, F.; Kohls, E.; Stein, M.: Mechanism and Control of the Palladium-Catalyzed Alkoxycarbonylation of Oleochemicals from Sustainable Sources. ChemCatChem 11 (19), pp. 4894 - 4906 (2019)

Kanan, T.; Kanan, D.; Erol, I.; Yazdi, S.; Stein, M.; Durdagi, S.: Targeting the NF-κB/IκBα complex via fragment-based E-Pharmacophore virtual screening and binary QSAR models. Journal of Molecular Graphics and Modelling 86, pp. 264 - 277 (2019)

Melnikov, S.; Stein, M.: Solvation and Dynamics of CO₂ in Aqueous Alkanolamine Solutions. ACS Sustainable Chemistry & Engineering 7 (1), pp. 1028 - 1037 (2019)

Melnikov, S.; Stein, M.: The effect of CO2 loading on alkanolamine absorbents in aqueous solutions. Physical Chemistry Chemical Physics 21, pp. 18386 - 18392 (2019)

Münzberg, E.; Stein, M.: Structure and Dynamics of Mono- vs. Doubly Lipidated Rab5 in Membranes. International Journal of Molecular Sciences 20 (19), 4773 (2019)

Petrenko, A.; Stein, M.: Toward a Molecular Reorganization Energy-Based Analysis of Third- Order Nonlinear Optical Properties of Polymethine Dyes and J‑Aggregates. The Journal of Physical Chemistry A 123 (43), pp. 9321 - 9327 (2019)

Pullen, S.; Maji, S.; Stein, M.; Ott, S.: Restricted rotation of an Fe(CO)₂(PL₃)-subunit in [FeFe]-hydrogenase active site mimics by intramolecular ligation. Dalton Transactions 48 (18), 5939, pp. 5933 (2019)

Stein, M.; Heimsaat, M.: Intermolecular Interactions in Molecular Organic Crystals upon Relaxation of Lattice Parameters. Crystals 9 (12), 665 (2019)

Boz, E.; Tüzün, N. S.; Stein, M.: Computational investigation of the control of the thermodynamics and microkinetics of the reductive amination reaction by solvent coordination and a co-catalyst. RSC Advances 8, pp. 36662 - 36674 (2018)

Buchholz, H. K.; Stein, M.: Accurate Lattice Energies of Organic Molecular Crystals from Periodic Turbomole Calculations. Journal of Computational Chemistry 39 (19), pp. 1335 - 1343 (2018)

Escorcia Cabrera, A. M.; Stein, M.: QM/MM Investigation of the Role of a Second Coordination Shell Arginine in [NiFe]-Hydrogenases. Frontiers in Chemistry (6), 164 (2018)