Publications of Matthias Stein
All genres
Journal Article (90)
41.
Journal Article
9 (12), 665 (2019)
Intermolecular Interactions in Molecular Organic Crystals upon Relaxation of Lattice Parameters. Crystals 42.
Journal Article
8, pp. 36662 - 36674 (2018)
Computational investigation of the control of the thermodynamics and microkinetics of the reductive amination reaction by solvent coordination and a co-catalyst. RSC Advances 43.
Journal Article
39 (19), pp. 1335 - 1343 (2018)
Accurate Lattice Energies of Organic Molecular Crystals from Periodic Turbomole Calculations. Journal of Computational Chemistry 44.
Journal Article
QM/MM Investigation of the Role of a Second Coordination Shell Arginine in [NiFe]-Hydrogenases. Frontiers in Chemistry (6), 164 (2018)
45.
Journal Article
6, 480 (2018)
Computational Studies on the Inhibitor Selectivity of Human JAMM Deubiquitinylases Rpn11 and CSN5. Frontiers in Chemistry 46.
Journal Article
122 (10), pp. 2769 - 2778 (2018)
Molecular Dynamics Study of the Solution Structure, Clustering, and Diffusion of Four Aqueous Alkanolamines. The Journal of Physical Chemistry B 47.
Journal Article
47, pp. 4941 - 4949 (2018)
Intramolecular stabilization of a catalytic [FeFe]-hydrogenase mimic investigated by experiment and theory. Dalton Transactions 48.
Journal Article
36 (10), pp. 2668 - 2677 (2018)
A QM protein–ligand investigation of antipsychotic drugs with the dopamine D2 Receptor (D2R). Journal of Biomolecular Structure and Dynamics 49.
Journal Article
58 (4), pp. 826 - 836 (2018)
Structural Investigation of the Dopamine-2 Receptor Agonist Bromocriptine Binding to Dimeric D2HighR and D2LowR States. Journal of Chemical Information and Modeling 50.
Journal Article
122, pp. 7699 - 7710 (2018)
Simulation of Mixed Self-Assembled Monolayers on Gold: Effect of Terminal Alkyl Anchor Chain and Monolayer Composition. The Journal of Physical Chemistry B 51.
Journal Article
17 (9), pp. 4676 - 4686 (2017)
Thermochemistry of racemic and enantiopure molecular crystals for predicting enantiomer separation. Crystal Growth & Design 52.
Journal Article
1859 (8), pp. 1335 - 1349 (2017)
Membrane localization and dynamics of geranylgeranylated Rab5 hypervariable region. Biochimica et Biophysica Acta (BBA) - Biomembranes 53.
Journal Article
32 (1), pp. 434 - 443 (2017)
Probing the druggability of membrane-bound Rab5 by molecular dynamics simulations. Journal of Enzyme Inhibition and Medicinal Chemistry 54.
Journal Article
38 (1), pp. 43 - 56 (2017)
Vibrational scaling factors for RH(I) carbonyl compounds in homogeneous cataylsis. Contributions: MASA, Section of Natural, Mathematical & Biotechnical Sciences 55.
Journal Article
41 (15), pp. 7347 - 7355 (2017)
The thermochemistry of long chain olefin isomers during hydroformylation. New Journal of Chemistry 56.
Journal Article
63 (10), pp. 4576 - 4585 (2017)
Predicting Solvent Effects on the 1-dodecene Hydroformylation Reaction Equilibrium. AIChE-Journal 57.
Journal Article
46 (30), pp. 10050 - 10056 (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 potential. Dalton Transactions 58.
Journal Article
18 (1), 100 (2017)
Distal [FeS]-Cluster Coordination in [NiFe]-Hydrogenase Facilitates Intermolecular Electron Transfer. International Journal of Molecular Sciences 59.
Journal Article
8 (6), pp. 1404 - 1415 (2017)
Analysis of the Glutamate Agonist LY404,039 Binding to Nonstatic Dopamine Receptor D2 Dimer Structures and Consensus Docking. ACS Chemical Neuroscience 60.
Journal Article
8 (4), pp. 826 - 836 (2017)
Biological Insights of the Dopaminergic Stabilizer ACR16 at the Binding Pocket of Dopamine D2 Receptor. ACS Chemical Neuroscience