Publications of the MSD Group
Journal Article (9)
2018
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
Journal Article
39 (19), pp. 1335 - 1343 (2018)
Accurate Lattice Energies of Organic Molecular Crystals from Periodic Turbomole Calculations. Journal of Computational Chemistry
Journal Article
QM/MM Investigation of the Role of a Second Coordination Shell Arginine in [NiFe]-Hydrogenases. Frontiers in Chemistry (6), 164 (2018)
Journal Article
6, 480 (2018)
Computational Studies on the Inhibitor Selectivity of Human JAMM Deubiquitinylases Rpn11 and CSN5. Frontiers in Chemistry
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
Journal Article
47, pp. 4941 - 4949 (2018)
Intramolecular stabilization of a catalytic [FeFe]-hydrogenase mimic investigated by experiment and theory. Dalton Transactions
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
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
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 Talk (2)
2018
Talk
The rates and routes of electron transfer in an enzymatic fuel cell. International Conference on Catalysis and Surface Chemistry 2018, Kraków, Poland (2018)
Talk
Enzymatic Spin States. ECOSTBio Action Workshop, Erkner, Germany (2018)
Poster (4)
2018
Poster
Reductive Amination Reaction by Control of Solvent and a Co-Catalyst. ESPA-2018 - 11th Congress on Electronic Structure: Principles and Applications, Toledo, Spain (2018)
Poster
Accurate Lattice Energies of Organic Molecular Crystals. Faraday Discussion Meeting - Methods and applications of crystal structure prediction, Cambridge, United Kingdom (2018)
Poster
Solvation and mobility of carbon dioxide in Aqueous alkanolamines: a molecular Dynamics study. 54th Symposium in Theoretical Chemistry, Halle, Germany (2018)
Poster
QM/MM Investigation of the functional role of a second coordination shell arginine residue in [NiFe]-Hydrogenases. 54th Symposium on Theoretical Chemistry, Halle, Germany (2018)
Thesis - Master (1)
2018
Thesis - Master
Computational Studies of Protein-Protein Complex Formation. Master, Otto-von-Guericke-Universität, Magdeburg (2018)