Publications of Matthias Stein

2018

Journal Article

Boz, E., Tüzün, N. S., & Stein, M. (2018)Computational investigation of the control of the thermodynamics and microkinetics of the reductive amination reaction by solvent coordination and a co-catalystRSC Advances, 8, 36662–36674doi: 10.1039/C8RA08135B.

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Journal Article

Buchholz, H. K. & Stein, M. (2018)Accurate Lattice Energies of Organic Molecular Crystals from Periodic Turbomole CalculationsJournal of Computational Chemistry, 39 (19), 1335–1343doi: 10.1002/jcc.25205.

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Journal Article

Escorcia Cabrera, A. M. & Stein, M. (2018)QM/MM Investigation of the Role of a Second Coordination Shell Arginine in [NiFe]-HydrogenasesFrontiers in Chemistry, (6), 164doi: 10.3389/fchem.2018.00164.

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Journal Article

Kumar, V., Naumann, M., & Stein, M. (2018)Computational Studies on the Inhibitor Selectivity of Human JAMM Deubiquitinylases Rpn11 and CSN5Frontiers in Chemistry, 6, 480doi: 10.3389/fchem.2018.00480.

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Journal Article

Melnikov, S. & Stein, M. (2018)Molecular Dynamics Study of the Solution Structure, Clustering, and Diffusion of Four Aqueous AlkanolaminesThe Journal of Physical Chemistry B, 122 (10), 2769–2778doi: 10.1021/acs.jpcb.7b10322.

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Journal Article

Pandey, I. K., Natarajan, M., Faujdar, H., Hussain, F., Stein, M., & Kaur-Ghumaan, S. (2018)Intramolecular stabilization of a catalytic [FeFe]-hydrogenase mimic investigated by experiment and theoryDalton Transactions, 47, 4941–4949doi: 10.1039/C7DT04837H.

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Journal Article

Salmas, R. E., Is, Y. S., Durdagi, S., Stein, M., & Yurtsever, M. (2018)A QM protein–ligand investigation of antipsychotic drugs with the dopamine D2 Receptor (D2R)Journal of Biomolecular Structure and Dynamics, 36 (10), 2668–2677doi: 10.1080/07391102.2017.1365772.

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Journal Article

Salmas, R. E., Seeman, P., Stein, M., & Durdagi, S. (2018)Structural Investigation of the Dopamine-2 Receptor Agonist Bromocriptine Binding to Dimeric D2HighR and D2LowR StatesJournal of Chemical Information and Modeling, 58 (4), 826–836doi: 10.1021/acs.jcim.7b00722.

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Journal Article

Schulze, E. & Stein, M. (2018)Simulation of Mixed Self-Assembled Monolayers on Gold: Effect of Terminal Alkyl Anchor Chain and Monolayer CompositionThe Journal of Physical Chemistry B, 122, 7699–7710doi: 10.1021/acs.jpcb.8b05075.

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2017

Journal Article

Buchholz, H. K., Hylton, R. K., Brandenburg, J. G., Seidel-Morgenstern, A., Lorenz, H., Stein, M., & Price, S. L. (2017)Thermochemistry of racemic and enantiopure molecular crystals for predicting enantiomer separationCrystal Growth & Design, 17 (9), 4676–4686doi: 10.1021/acs.cgd.7b00582.

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Journal Article

Edler, E., Schulze, E., & Stein, M. (2017)Membrane localization and dynamics of geranylgeranylated Rab5 hypervariable regionBiochimica et Biophysica Acta (BBA) - Biomembranes, 1859 (8), 1335–1349doi: 10.1016/j.bbamem.2017.04.021.

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supplementary-material

Journal Article

Edler, E. & Stein, M. (2017)Probing the druggability of membrane-bound Rab5 by molecular dynamics simulationsJournal of Enzyme Inhibition and Medicinal Chemistry, 32 (1), 434–443doi: 10.1080/14756366.2016.1260564.

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Journal Article

Kohls, E. & Stein, M. (2017)Vibrational scaling factors for RH(I) carbonyl compounds in homogeneous cataylsisContributions: MASA, Section of Natural, Mathematical & Biotechnical Sciences, 38 (1), 43–56doi: 10.20903/csnmbs.masa.2017.38.1.100.

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Journal Article

Kohls, E. & Stein, M. (2017)The thermochemistry of long chain olefin isomers during hydroformylationNew Journal of Chemistry, 41 (15), 7347–7355doi: 10.1039/C7NJ01396E.

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Journal Article

Lemberg, M., Sadowski, G., Gerlach, M., Kohls, E., Stein, M., Hamel, C., & Seidel-Morgenstern, A. (2017)Predicting Solvent Effects on the 1-dodecene Hydroformylation Reaction EquilibriumAIChE-Journal, 63 (10), 4576–4585doi: 10.1002/aic.15782.

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Journal Article

Natarajan, M., Faujdar, H., Mobin, S. M., Stein, M., & Kaur-Ghumaan, S. (2017)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 potentialDalton Transactions, 46 (30), 10050–10056doi: 10.1039/C7DT01994G.

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Journal Article

Petrenko, A. & Stein, M. (2017)Distal [FeS]-Cluster Coordination in [NiFe]-Hydrogenase Facilitates Intermolecular Electron TransferInternational Journal of Molecular Sciences, 18 (1), 100doi: 10.3390/ijms18010100.

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Journal Article

Salmas, R. E., Seeman, P., Aksoydan, B., Erol, I., Kantarcioglu, I., Stein, M., Yurtsever, M., & Durdagi, S. (2017)Analysis of the Glutamate Agonist LY404,039 Binding to Nonstatic Dopamine Receptor D2 Dimer Structures and Consensus DockingACS Chemical Neuroscience, 8 (6), 1404–1415doi: 10.1021/acschemneuro.7b00070.

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Journal Article

Salmas, R. E., Seeman, P., Aksoydan, B., Stein, M., Yurtsever, M., & Durdagi, S. (2017)Biological Insights of the Dopaminergic Stabilizer ACR16 at the Binding Pocket of Dopamine D2 ReceptorACS Chemical Neuroscience, 8 (4), 826–836doi: 10.1021/acschemneuro.6b00396.

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