Head of the Group

Dr. rer. nat. Matthias Stein, M.Sc.
Dr. rer. nat. Matthias Stein, M.Sc.
Phone: +49 391 6110 436
Fax: +49 391 6110 403

Contact Person

Stephanie Geyer
Stephanie Geyer
Phone: +49 391 6110 461
Fax: +49 391 6110 551

Group page


Publications MSD group

Journal Article (42)

  1. 2018
    Edler, E.; Stein, M.: Recognition and stabilization of geranylgeranylated human Rab5 by the GDP Dissociation Inhibitor (GDI). Small GTPases (accepted)
  2. Salmas, R. E.; Is, Y. S.; Durdagi, S.; Stein, M.; Yurtsever, M.: A QM protein–ligand investigation of antipsychotic drugs with the dopamine D2 Receptor (D2R). Journal of Biomolecular Structure and Dynamics (accepted)
  3. 2017
    Buchholz, H. K.; Hylton, R. K.; Brandenburg, J. G.; Seidel-Morgenstern, A.; Lorenz, H.; Stein, M.; Price, S. L.: Thermochemistry of racemic and enantiopure molecular crystals for predicting enantiomer separation. Crystal Growth & Design 17 (9), pp. 4676 - 4686 (2017)
  4. Edler, E.; Stein, M.: Probing the druggability of membrane-bound Rab5 by molecular dynamics simulations. Journal of Enzyme Inhibition and Medicinal Chemistry 32 (1), pp. 434 - 443 (2017)
  5. Edler, E.; Schulze, E.; Stein, M.: Membrane Localization and Dynamics of Geranylgeranylated Rab5 Hypervariable Region. Biochimica et Biophysica Acta (BBA) 1859 (8), pp. 1335 - 1349 (2017)
  6. Kohls, E.; Stein, M.: Vibrational scaling factors for RH(I) carbonyl compounds in homogeneous cataylsis. Contributions. Section of Natural, Mathematical & Biotechnical Sciences 38 (1), pp. 43 - 56 (2017)
  7. Kohls, E.; Stein, M.: The thermochemistry of long chain olefin isomers during hydroformylation. New Journal of Chemistry 41 (15), pp. 7347 - 7355 (2017)
  8. Lemberg, M.; Sadowski, G.; Gerlach, M.; Kohls, E.; Stein, M.; Hamel, C.; Seidel-Morgenstern, A.: Predicting Solvent Effects on the 1-dodecene Hydroformylation Reaction Equilibrium. AIChE-Journal 63 (10), pp. 4576 - 4585 (2017)
  9. Natarajan, M.; Faujdar, H.; Mobin, S. M.; Stein, M.; Kaur-Ghumaan, S.: A mononuclear iron carbonyl complex [Fe(μ-bdt)(CO)2(PTA)2] with bulky phosphine ligands: a model for the [FeFe] hydrogenase enzyme active site with an inverted redox potential. Dalton Transactions 46 (30), pp. 10050 - 10056 (2017)
  10. Petrenko, A.; Stein, M.: Distal [FeS]-Cluster Coordination in [NiFe]-Hydrogenase Facilitates Intermolecular Electron Transfer. International Journal of Molecular Sciences 18 (1), 100 (2017)
  11. Salmas, R. E.; Stein, M.; Yurtsever, M.; Seeman, P.; Erol, I.; Mestanoglu, M.; Durdagi, S.: The signaling pathway of dopamine D2 receptor (D2R) activation using normal mode analysis (NMA) and the construction of pharmacophore models for D2R ligands. Journal of Biomolecular Structure and Dynamics 35 (9), pp. 2040 - 2048 (2017)
  12. Salmas, R. E.; Seeman, P.; Aksoydan, B.; Stein, M.; Yurtsever, M.; Durdagi, S.: Biological Insights of the Dopaminergic Stabilizer ACR16 at the Binding Pocket of Dopamine D2 Receptor. ACS Chemical Neuroscience 8 (4), pp. 826 - 836 (2017)
  13. Salmas, R. E.; Seeman, P.; Aksoydan, B.; Erol, I.; Kantarcioglu, I.; Stein, M.; Yurtsever, M.; Durdagi, S.: Analysis of the Glutamate Agonist LY404,039 Binding to Nonstatic Dopamine Receptor D2 Dimer Structures and Consensus Docking. ACS Chemical Neuroscience 8 (6), pp. 1404 - 1415 (2017)
  14. Yazdi, S.; Naumann, M.; Stein, M.: Double Phosphorylation-Induced Structural Changes in the Signal-Receiving Domain of IκBα in Complex with NF-κB. Proteins: Structure, Function, and Bioinformatics 85 (1), pp. 17 - 29 (2017)
  15. 2016
    Durdagi, S.; Salmas, R. E.; Stein, M.; Yurtsever, M.; Seeman, P.: Binding Interactions of Dopamine and Apomorphine in D2High and D2Low States of Human Dopamine D2 Receptor Using Computational and Experimental Techniques. ACS Chemical Neuroscience 7 (2), pp. 185 - 195 (2016)
  16. Jörke, A.; Kohls, E.; Triemer, S.; Seidel-Morgenstern, A.; Hamel, C.; Stein, M.: Resolution of Structural Isomers of Complex Reaction Mixtures in Homogeneous Catalysis. Chemical Engineering and Processing 102, pp. 229 - 237 (2016)
  17. Khandavilli, U. B. R.; Lusi, M.; Bhogala, B. R.; Maguire, A. R.; Stein, M.; Lawrence, S. E.: Diversity in a simple co-crystal: racemic and kryptoracemic behaviour. Chemical Communications 2016 (52), pp. 8309 - 8312 (2016)
  18. Yazdi, S.; Stein, M.; Elinder, F.; Andersson, M.; Lindahl, E.: The Molecular Basis of Polyunsaturated Fatty Acid Interactions with the Shaker Voltage-Gated Potassium Channel. PLoS Computational Biology 12 (1), e1004704 (2016)
  19. 2015
    Chauhan, G.; Stein, M.; Seidel-Morgenstern, A.; Pant, K. K.; Nigam, K. D.P.: The thermodynamics and biodegradability of chelating agents upon metal extraction. Chemical Engineering Science 137, pp. 768 - 785 (2015)
  20. Hylton, R.; Tizzard, G. J.; Threlfall, T. L.; Ellis, A. L.; Coles, S. J.; Seaton, C. C.; Schulze, E.; Lorenz, H.; Seidel-Morgenstern, A.; Stein, M. et al.; Price, S. L.: Are the crystal structures of enantiopure and racemic mandelic acids determined by kinetics or thermodynamics? Journal of the American Chemical Society 137 (34), pp. 11095 - 11104 (2015)
  21. Petrenko, A.; Stein, M.: Molecular Reorganization Energy as a Key Determinant of J-Band Formation in J-Aggregates of Polymethine Dyes. The Journal of Physical Chemistry A 119 (26), pp. 6773 - 6780 (2015)
  22. Petrenko, A.; Stein, M.: Rates and Routes of Electron Transfer of [NiFe]-Hydrogenase in an Enzymatic Fuel Cell. The Journal of Physical Chemistry B 119 (43), pp. 3870 - 13882 (2015)
  23. Salmas, R. E.; Yurtsever, M.; Stein, M.; Durdagi, S.: Modeling and protein engineering studies of active and inactive states of human dopamine D2 receptor (D2R) and investigation of drug/receptor interactions. Molecular Diversity 19 (2), pp. 321 - 332 (2015)
  24. Yazdi, S.; Durdagi, S.; Naumann, M.; Stein, M.: Structural modeling of the N-terminal signal–receiving domain of IκBα. frontiers in Molecular Biosciences 2, 32 (2015)
  25. 2014
    Chambers , G. M.; Mitra , J.; Rauchfuss, T. B.; Stein, M.: NiI/RuII Model for the Ni–L State of the [NiFe]Hydrogenases: Synthesis, Spectroscopy, and Reactivity. Inorganic Chemistry 53 (8), pp. 4243 - 4249 (2014)
  26. Edler, E.; Stein, M.: Spin‐State‐Dependent Properties of an Iron(III) Hydrogenase Mimic. European Journal of Inorganic Chemistry 2014 (22), pp. 3587 - 3599 (2014)
  27. Kaur-Ghumaan, S.; Stein, M.: [NiFe] hydrogenases: how close do structural and functional mimics approach the active site? Dalton Transactions 43 (25), pp. 9392 - 9405 (2014)
  28. Mirmohades, M.; Pullen, S.; Stein, M.; Maji, S.; Ott, S.; Hammarström, L.; Lomoth, R.: Direct Observation of Key Catalytic Intermediates in a Photoinduced Proton Reduction Cycle with a Diiron Carbonyl Complex. Journal of the American Chemical Society 136 (50), pp. 17366 - 17369 (2014)
  29. Orthaber, A.; Karnahl, M.; Tschierlei, S.; Streich, D.; Stein, M.; Ott, S.: Coordination and conformational isomers in mononuclear iron complexes with pertinence to the [FeFe] hydrogenase active site. Dalton Transactions 43, pp. 4537 - 4549 (2014)
  30. 2013
    Erdem, Ö. F.; Stein, M.; Kaur-Ghumaan, S.; Reijerse, E. J.; Ott, S.; Lubitz, W.: Effect of Cyanide Ligands on the Electronic Structure of [FeFe] Hydrogenase Active-Site Model Complexes with an Azadithiolate Cofactor. Chemistry – A European Journal 19 (43), pp. 14566 - 14572 (2013)
  31. Stein, M.; Kaur-Ghumaan, S.: Microbial hydrogen splitting in the presence of oxygen. Biochemical Society Transactions 41 (5), pp. 1317 - 1324 (2013)
  32. Wang, W.; Nilges, M. J.; Rauchfuss, T. B.; Stein, M.: Isolation of a Mixed Valence Diiron Hydride: Evidence for a Spectator Hydride in Hydrogen Evolution Catalysis. Journal of the American Chemical Society 135 (9), pp. 3633 - 3639 (2013)
  33. 2012
    Pandelia, M.-E.; Infossi, P.; Stein, M.; Guidici-Orticoni, M.-T.; Lubitz, W.: Spectroscopic characterization of the key catalytic intermediate Ni-C in the O2-tolerant [NiFe] hydrogenase I from Aquifex aeolicus: evidence of a weakly bound hydride. Chemical Communications 48 (6), pp. 823 - 825 (2012)
  34. Schilter, D.; Nilges, M. J.; Chakrabarti, M.; Lindahl, P. A.; Rauchfuss, T. B.; Stein, M.: Mixed-valence nickel-iron dithiolate models of the [NiFe]-hydrogenase active site. Inorganic Chemistry 51 (4), pp. 2338 - 2348 (2012)
  35. Schilter, D.; Rauchfuss, T. B.; Stein, M.: Connecting [NiFe]- and [FeFe]-Hydrogenases: Mixed-Valence Nickel-Iron Dithiolates with Rotated Structures. Inorganic Chemistry 51 (16), pp. 8931 - 8941 (2012)
  36. Stein, M.; Pilli, M.; Bernauer, S.; Habermann, B. H.; Zerial, M.; Wade, R. C.: The Interaction Properties of the Human Rab GTPase Family – A Comparative Analysis Reveals Determinants of Molecular Binding Selectivity. PLoS ONE 7 (4), p. e34870 (2012)
  37. 2011
    Erdem, Ö.F.; Schwartz, L.; Stein, M.; Silakov, A.; Kaur-Ghumaan, S.; Huang, P.; Ott, S.; Reijerse, E.J.; Lubitz, W.: A Model of the [FeFe] Hydrogenase Active Site with a Biologically Relevant Azadithiolate Bridge: a Spectroscopic and Theoretical Investigation. Angewandte Chemie International Edition in English 50 (6), pp. 1439 - 1443 (2011)
  38. Erdem, Ö.F.; Schwartz, L.; Stein, M.; Kaur-Ghumaan, S.; Huang, P.; Reijerse, E.J.; Lubitz, W.; Silakov, A.: Ein Modell des aktiven Zentrums der [FeFe]-Hydrogenasen mit biologisch relevanter Azadithiolat-Brücke: eine spektroskopische und theoretische Untersuchung. Angewandte Chemie 123 (6), pp. 1475 - 1479 (2011)
  39. Fritsch, J.; Löscher, S.; Sanganas, O.; Siebert, E.; Zebger, I.; Stein, M.; Ludwig, M.; De Lacey, A. L.; Dau, H.; Friedrich, B. et al.; Lenz, O.; Haumann, M.: [NiFe] and [FeS] Cofactors in the Membrane-Bound Hydrogenase of Ralstonia eutropha Investigated by X-ray Absorption Spectroscopy: Insights into O2-Tolerant H2 Cleavage. Biochemistry 50 (26), pp. 5858 - 5869 (2011)
  40. Goris, T.; Wait, A. F.; Saggu, M.; Fritsch, J.; Heidary, N.; Stein, M.; Zebger, I.; Lendzian, F.; Armstrong, F.A.; Friedrich, B. et al.; Lenz, O.: A unique iron-sulfur cluster is crucial for oxygen tolerance of a [NiFe]-hydrogenase. Nature Chemical Biology 7 (5), pp. 310 - 318 (2011)
  41. Kaemmerer, H.; Zinke, R.; Lorenz, H.; Jones, M. J.; Seidel-Morgenstern, A.; Stein, M.: Corrigendum to “Selective crystallisation of a chiral compound-forming system—Solvent screening, SLE determination and process design” by Henning Kaemmerer et al. [Fluid Phase Equilibr. 296 (2010) 192–205]. Fluid Phase Equilibria 307 (1), pp. 110 - 112 (2011)
  42. Stein, M.: Comment on "A Nickel(II)-Based Radical-Ligand Complex as a Functional Model of Hydrogenase". Chemistry - A European Journal 17 (52), pp. 15046 - 15048 (2011)

Book Chapter (1)

  1. 2016
    Petrenko, A.; Stein, M.: Environment Effects on Spin States, Properties and Dynamics from Multi-Level QM/MM Studies. In: Spin States in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity, pp. 327 - 368 (Eds. Swart, M.; Costas, M.). Wiley-VCH, Chichester, West Sussex (2016)

Conference Paper (2)

  1. Kweyu, C. M.; Hess, M. W.; Feng, L.; Stein, M.; Benner, P.: Reduced Basis Method for Poisson-Boltzmann Equation. In: Proceedings of the VII European Congress on Computational Methods in Applied Sciences and Engineering: Volume II, pp. 4187 - 4195 (Eds. Papadrakakis, M.; Papadopoulos, V.; Stefanou, G.; Plevris, V.). VII European Congress on Computational Methods in Applied Sciences and Engineering, Crete Island, Greece, June 05, 2016 - June 10, 2016. National Technical University of Athens (NTUA), Athens, Greece (2016)
  2. 2014
    Buchholz, H. K.; Stein, M.; Lorenz, H.; Seidel-Morgenstern, A.: Evaluation of Two Thermodynamic Cycles for Solubility Determination. In: BIWIC 2014 - 21st International Workshop on Industrial Crystallization, pp. 166 - 170. BIWIC 2014 - 21st International Workshop on Industrial Crystallization, Rouen, France, September 10, 2014 - September 12, 2014. (2014)

Meeting Abstract (3)

  1. 2015
    Edler, E.; Yazdi, S.; Stein, M.: The Molecular Systems Biology Of Signaling And Metabolic Networks. In: 3rd INTERNATIONAL BAU-DRUG DESIGN CONGRESS: Novel Methods and Emerging Targets in Drug Discovery & Patented Drug Development, p. 41 - 41. 3rd INTERNATIONAL BAU-DRUG DESIGN CONGRESS: Novel Methods and Emerging Targets in Drug Discovery & Patented Drug Development, Istanbul, Turkey, October 01, 2015 - October 03, 2015. (2015)
  2. 2014
    Chambers , G. M.; Angamuthu, R.; Mitra , J.; Rauchfuss, T. B.; Stein, M.: Ni-Ru Dithiolates as Models for the Ni-L State in [NiFe]-Hydrogenase. In: Journal of Biological Inorganic Chemistry, Vol. 19, p. 519 - 519. XVIth International Conference on Biological Inorganic Chemistry, Grenoble, France, July 22, 2013 - July 26, 2013. Springer, Berlin (2014)
  3. Yazdi, S.; Andersson, M.; Elinder, F.; Stein, M.; Lindahl, E.: Molecular Characterization of the Binding of Polyunsaturated Fatty Acids to a Voltage-Gated Potassium Channel. In: Biophysical Journal (Annual Meeting Abstracts), Vol. 106, p. 739A - 739A. 58th Annual Meeting of the Biophysical Society, San Francisco, USA, February 15, 2014 - February 19, 2014. Biophysical Society, Bethesda, MD (2014)

Talk (26)

  1. 2016
    Sadowski, G.; Lemberg, M.; Gerlach, M.; Kohls, E.; Hamel, C.; Stein, M.; Seidel-Morgenstern, A.: High-Pressure Hydroformylation Reaction Equilibria. 2016 AIChE Annual Meeting, San Francisco, USA (2016)
  2. 2015
    Buchholz, H. K.; Stein, M.; Lorenz, H.; Seidel-Morgenstern, A.: Vorausberechnung von absoluten und relativen Löslichkeiten chiraler Substanzen. Jahrestreffen der Fachgruppen Kristallisation, Partikelmesstechnik, Zerkleinern & Klassieren, mit Fachgemeinschaftstag Formulierung, Magdeburg, Germany (2015)
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