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Journal Article (54)

  1. 2019
    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. 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. 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. 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. 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. 2018
    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. 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. 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. 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. 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. 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. 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. 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. 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. 2017
    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. 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)
  17. 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)
  18. 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)
  19. 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)
  20. 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)
 
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