Publications MSD group

Journal Article (54)

1. MPG.PuRe

   DOI

   publisher-version
   Journal Article

   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)
2. MPG.PuRe

   DOI

   publisher-version
   Journal Article

   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)
3. MPG.PuRe

   DOI
   Journal Article

   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)
4. MPG.PuRe

   DOI
   Journal Article

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

   DOI
   Journal Article

   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)
6. MPG.PuRe

   DOI

   publisher-version
   Journal Article

   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)
7. MPG.PuRe

   DOI

   post-print
   Journal Article

   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)
8. MPG.PuRe

   DOI

   publisher-version
   Journal Article

   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)
9. MPG.PuRe

   DOI

   publisher-version
   Journal Article

   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)
10. MPG.PuRe

    DOI
    Journal Article

    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)
11. MPG.PuRe

    DOI

    publisher-version
    Journal Article

    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)
12. MPG.PuRe

    DOI

    post-print
    Journal Article

    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)
13. MPG.PuRe

    DOI

    publisher-version
    Journal Article

    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)
14. MPG.PuRe

    DOI
    Journal Article

    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)
15. MPG.PuRe

    DOI

    publisher-version
    Journal Article

    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)
16. MPG.PuRe

    DOI

    publisher-version
    Journal Article

    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)
17. MPG.PuRe

    DOI

    post-print

    supplementary-material
    Journal Article

    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)
18. MPG.PuRe

    DOI

    publisher-version
    Journal Article

    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)
19. MPG.PuRe

    DOI

    publisher-version
    Journal Article

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

    DOI

    post-print
    Journal Article

    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)
21. MPG.PuRe

    DOI

    publisher-version
    Journal Article

    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)
22. MPG.PuRe

    DOI

    publisher-version
    Journal Article

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

    DOI

    post-print
    Journal Article

    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

    DOI
    Journal Article

    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)
25. MPG.PuRe

    DOI

    post-print
    Journal Article

    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)
26. MPG.PuRe

    DOI

    post-print

    post-print
    Journal Article

    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)
27. MPG.PuRe

    DOI
    Journal Article

    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)
28. MPG.PuRe

    DOI
    Journal Article

    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)
29. MPG.PuRe

    DOI

    publisher-version
    Journal Article

    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)
30. MPG.PuRe

    DOI

    publisher-version
    Journal Article

    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)
31. MPG.PuRe

    DOI
    Journal Article

    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)
32. MPG.PuRe

    DOI

    publisher-version
    Journal Article

    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)
33. MPG.PuRe

    DOI
    Journal Article

    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)
34. MPG.PuRe

    DOI
    Journal Article

    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)
35. MPG.PuRe

    DOI
    Journal Article

    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)
36. MPG.PuRe

    DOI

    publisher-version

    supplementary-material
    Journal Article

    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)
37. MPG.PuRe

    DOI
    Journal Article

    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)
38. MPG.PuRe

    DOI

    post-print

    publisher-version
    Journal Article

    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)
39. MPG.PuRe

    DOI

    publisher-version
    Journal Article

    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)
40. MPG.PuRe

    DOI
    Journal Article

    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)
41. MPG.PuRe

    DOI

    publisher-version
    Journal Article

    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)
42. MPG.PuRe

    DOI
    Journal Article

    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)
43. MPG.PuRe

    DOI
    Journal Article

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

    DOI
    Journal Article

    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)
45. MPG.PuRe

    DOI

    publisher-version
    Journal Article

    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)
46. MPG.PuRe

    DOI
    Journal Article

    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)
47. MPG.PuRe

    DOI
    Journal Article

    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)
48. MPG.PuRe

    DOI

    publisher-version
    Journal Article

    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)
49. MPG.PuRe

    DOI
    Journal Article

    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)
50. MPG.PuRe

    DOI
    Journal Article

    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)