Publications of Matthias Stein

Journal Article (90)

41.
Journal Article
Stein, M.; Heimsaat, M.: Intermolecular Interactions in Molecular Organic Crystals upon Relaxation of Lattice Parameters. Crystals 9 (12), 665 (2019)
42.
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)
43.
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)
44.
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)
45.
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)
46.
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)
47.
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)
48.
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)
49.
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)
50.
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)
51.
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)
52.
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)
53.
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)
54.
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)
55.
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)
56.
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)
57.
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)
58.
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)
59.
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)
60.
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)
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