Publications MSD group

Journal Article (52)

1. 2019
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   Edler, E.; Stein, M.: Recognition and stabilization of geranylgeranylated human Rab5 by the GDP Dissociation Inhibitor (GDI). Small GTPases (accepted)
2. MPG.PuRe

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   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)
3. MPG.PuRe

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   Melnikov, S.; Stein, M.: Solvation and Dynamics of CO₂ in Aqueous Alkanolamine Solutions. ACS Sustainable Chemistry & Engineering 7 (1), pp. 1028 - 1037 (2019)
4. 2018
   MPG.PuRe

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   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)
5. MPG.PuRe

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   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)
6. MPG.PuRe

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   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)
7. MPG.PuRe

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   Kumar, V.; Naumann, M.; Stein, M.: Computational Studies on the Inhibitor Selectivity of Human JAMM Deubiquitinylases Rpn11 and CSN5. Frontiers in Chemistry 6, 480 (2018)
8. MPG.PuRe

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   Melnikov, S.; Stein, M.: Molecular Dynamics Study of the Solution Structure, Clustering, and Diffusion of Four Aqueous Alkanolamines. The Journal of Physical Chemistry B 122 (10), pp. 2769 - 2778 (2018)
9. MPG.PuRe

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   Pandey, I. K.; Natarajan, M.; Faujdar, H.; Hussain, F.; Stein, M.; Kaur-Ghumaan, S.: Intramolecular stabilization of a catalytic [FeFe]-hydrogenase mimic investigated by experiment and theory. Dalton Transactions 47, pp. 4941 - 4949 (2018)
10. MPG.PuRe

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    Salmas, R. E.; Seeman, P.; Stein, M.; Durdagi, S.: Structural Investigation of the Dopamine-2 Receptor Agonist Bromocriptine Binding to Dimeric D2HighR and D2LowR States. Journal of Chemical Information and Modeling 58 (4), pp. 826 - 836 (2018)
11. MPG.PuRe

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    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 36 (10), pp. 2668 - 2677 (2018)
12. MPG.PuRe

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    Schulze, E.; Stein, M.: Simulation of Mixed Self-Assembled Monolayers on Gold: Effect of Terminal Alkyl Anchor Chain and Monolayer Composition. The Journal of Physical Chemistry B 122, pp. 7699 - 7710 (2018)
13. 2017
    MPG.PuRe

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    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)
14. MPG.PuRe

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    Edler, E.; Schulze, E.; Stein, M.: Membrane localization and dynamics of geranylgeranylated Rab5 hypervariable region. Biochimica et Biophysica Acta (BBA) - Biomembranes 1859 (8), pp. 1335 - 1349 (2017)
15. MPG.PuRe

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    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)
16. MPG.PuRe

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    Kohls, E.; Stein, M.: The thermochemistry of long chain olefin isomers during hydroformylation. New Journal of Chemistry 41 (15), pp. 7347 - 7355 (2017)
17. MPG.PuRe

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    Kohls, E.; Stein, M.: Vibrational scaling factors for RH(I) carbonyl compounds in homogeneous cataylsis. Contributions: MASA, Section of Natural, Mathematical & Biotechnical Sciences 38 (1), pp. 43 - 56 (2017)
18. MPG.PuRe

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    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)
19. MPG.PuRe

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    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)
20. MPG.PuRe

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    Petrenko, A.; Stein, M.: Distal [FeS]-Cluster Coordination in [NiFe]-Hydrogenase Facilitates Intermolecular Electron Transfer. International Journal of Molecular Sciences 18 (1), 100 (2017)
21. MPG.PuRe

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    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)
22. MPG.PuRe

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    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)
23. MPG.PuRe

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    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)
24. MPG.PuRe

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    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)
25. 2016
    MPG.PuRe

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    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)
26. MPG.PuRe

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    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)
27. MPG.PuRe

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    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)
28. MPG.PuRe

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    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)
29. 2015
    MPG.PuRe

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    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)
30. MPG.PuRe

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    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)
31. MPG.PuRe

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    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)
32. MPG.PuRe

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    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)
33. MPG.PuRe

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    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)
34. MPG.PuRe

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    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)
35. 2014
    MPG.PuRe

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    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)
36. MPG.PuRe

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    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)
37. MPG.PuRe

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    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)
38. MPG.PuRe

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    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)
39. MPG.PuRe

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    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)
40. 2013
    MPG.PuRe

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    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)
41. MPG.PuRe

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    Stein, M.; Kaur-Ghumaan, S.: Microbial hydrogen splitting in the presence of oxygen. Biochemical Society Transactions 41 (5), pp. 1317 - 1324 (2013)
42. MPG.PuRe

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    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)
43. 2012
    MPG.PuRe

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    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)
44. MPG.PuRe

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    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)
45. MPG.PuRe

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    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)
46. MPG.PuRe

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    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)
47. 2011
    MPG.PuRe

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    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)
48. MPG.PuRe

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    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)
49. MPG.PuRe

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    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)
50. MPG.PuRe

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    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)