Publications of the MSD Group

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)

Ilter, M.; Stein, M.: Complex Activation and Catalytic Cycles of Deubiquitinylase Enzymes. 94th Annual Meeting of the International Association of Applied Mathematics and Mechanics (GAMM), Magdeburg, Germany (2024)

Kumar, R.; Stein, M.: Unveiling the Oxidized State of Glutamate Coordinated O2-Tolerant [NiFe]-Hydrogenase. SABIC-2024 - 6th Symposium on Advanced Biological Inorganic Chemistry , Kolkata, India (2024)

Özkiliç, Y.; Stein, M.: Umbrella sampling identification of the elusive 'out' conformational state of kynurenine 3-monooxygenase. 36th Molecular Modelling Workshop, Erlangen, Germany (2024)

Stein, M.; Jameel, F.: The many roles and choice of solvents in homogeneous sustainable catalysis. 9th EuChemS – Chemistry Congress, Dublin, Ireland (2024)

Elmaci, D. N.; Hopping, G.; Muttenthaller, M.; Stein, M.: The Role of Disulfide Bonds in Structural Stability and Dynamics of Human TFF1. 60th Symposium on Theoretical Chemistry, Brunswig, Germany (2024)

Elmaci, D. N.; Stein, M.: The Role of Disulfide Bonds in Structural Stability and Dynamics of Human TFF1. 36th Molecular Modelling Workshop, Erlangen, Germany (2024)

Gomes Cabral, T. L.; Tormena, C. F.; Stein, M.: Chiral Interactions at the Molecular Level: Insights from NMR and Computational Studies. 36th Molecular Modelling Workshop, Erlangen, Germany (2024)

Gomes Cabral, T. L.; Tormena, C. F.; Stein, M.: Chiral Recognition from NMR and Computational Studies. Bunsen-Tagung 2024, Aachen, Germany (2024)

Gomes Cabral, T. L.; Tormena, C. F.; Stein, M.: An experimental and computational investigation of chiral recognition in solution. CTTC IX - Current Trends in Theoretical Chemistry, Krakow, Poland (2024)

Ilter, M.; Escorcia Cabrera, A. M.; Stein, M.: Exploration of the Chemical Reaction Space of Cezanne-2 through MD and QM/MM. CCSC 2024 – Chemical Compound Space Conference, Heidelberg, Germany (2024)

Ilter, M.; Escorcia Cabrera, A. M.; Stein, M.: Unveiling the Catalytic Mechanism of Cezanne-2: Insights from MD and QM/MM Simulations. 60th Symposium on Theoretical Chemistry, Brunswig, Germany (2024)

Ilter, M.; Schulze-Niemand, E.; Stein, M.: Exploring the Multi-Stage Catalytic Cycle of Cezanne-1 through MD Simulations. 36th Molecular Modelling Workshop, Erlangen, Germany (2024)