Publications of the MSD Group

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)

Stein, M.: Anisotropic Magnetic Spin Interactions of Transition Metal Complexes and Metalloenzymes from Spectroscopy and Quantum Chemistry. In: Transition Metals in Coordination Environments, pp. 35 - 64 (Eds. Broclawik, E.; Borowski , T.; Radoń , M.). Springer Nature Switzerland, Switzerland (2019)

Stein, M.: Electrostatics of molecular interactions. School on molecular computational biochemistry at , Krakow, Poland (2019)

Stein, M.: The rate and routes of electron transfer in an enzymatic fuel cell. ICH2019 - 12th International Conference on Hydrogenases, Lisbon, Portugal (2019)

Stein, M.; Melnikov, S.: The Liquid Structure and Dynamics of CO2 Sequestration in Aqueous Alkanolamine Solutions. Bunsentagung 2019 - 118th Genaral Assembly of the German Bunsen Society for Physical Chemistry, Jena, Germany (accepted)

Melnikov, S.; Stein, M.: Thermodynamic and kinetic properties of novel alkanolamines for CO2 sequestration from molecular dynamics simulations. 55th Symposium Theoretical Chemistry, Rostock, Germany (2019)

Schulze, E.; Stein, M.: Ensemble-based docking and uncertainties from MD refinement of weak binders: The case of bile acids and the Norovirus receptor domain. EUROPIN Summer School of Drug Design - Vienna, Vienna, Austria (2019)

Schulze, E.; Stein, M.: Ensemble-based docking and uncertainties from MD refinement of weak binders: The case of bile acids and the Norovirus receptor domain. Computational Advances in Drug Discovery, Sestri Levante, Italy (2019)

Schulze, E.; Stein, M.: Computer-Aided Surface Design: Optimizing Monolayer Composition for Physiological Membrane Tethering. TSCM - Towards Simulationg Sell Membranes, Heidelberg, Germany (2019)

Sivakumar, D.; Naumann, M.; Stein, M.: Structural Basis for Cysteine Proteases OTUB1 and OTUB2 Specificity. GCC 2019, 15th German Conference on Cheminformatics, Mainz, Germany (2019)

Sivakumar, D.; Stein, M.: Structural Basis for Cysteine Proteases OTUB1 and OTUB2 Specificity. CCPBioSim Annual Conference 2019, Bristol, Great Britain (2019)