Publications of the MSD Group
Journal Article (10)
2019
Journal Article
9, pp. 4308 - 4319 (2019)
In Situ Infrared Spectroscopy as a Tool for Monitoring Molecular Catalyst for Hydroformylation in Continuous Processes. ACS Catalysis
Journal Article
10 (3), pp. 227 - 242 (2019)
Recognition and stabilization of geranylgeranylated human Rab5 by the GDP Dissociation Inhibitor (GDI). Small GTPases
Journal Article
11 (19), pp. 4894 - 4906 (2019)
Mechanism and Control of the Palladium-Catalyzed Alkoxycarbonylation of Oleochemicals from Sustainable Sources. ChemCatChem
Journal Article
86, pp. 264 - 277 (2019)
Targeting the NF-κB/IκBα complex via fragment-based E-Pharmacophore virtual screening and binary QSAR models. Journal of Molecular Graphics and Modelling
Journal Article
7 (1), pp. 1028 - 1037 (2019)
Solvation and Dynamics of CO2 in Aqueous Alkanolamine Solutions. ACS Sustainable Chemistry & Engineering
Journal Article
21, pp. 18386 - 18392 (2019)
The effect of CO2 loading on alkanolamine absorbents in aqueous solutions. Physical Chemistry Chemical Physics
Journal Article
20 (19), 4773 (2019)
Structure and Dynamics of Mono- vs. Doubly Lipidated Rab5 in Membranes. International Journal of Molecular Sciences
Journal Article
123 (43), pp. 9321 - 9327 (2019)
Toward a Molecular Reorganization Energy-Based Analysis of Third- Order Nonlinear Optical Properties of Polymethine Dyes and J‑Aggregates. The Journal of Physical Chemistry A
Journal Article
48 (18), 5939, pp. 5933 (2019)
Restricted rotation of an Fe(CO)2(PL3)-subunit in [FeFe]-hydrogenase active site mimics by intramolecular ligation. Dalton Transactions
Journal Article
9 (12), 665 (2019)
Intermolecular Interactions in Molecular Organic Crystals upon Relaxation of Lattice Parameters. Crystals Book Chapter (1)
2019
Book Chapter
Anisotropic Magnetic Spin Interactions of Transition Metal Complexes and Metalloenzymes from Spectroscopy and Quantum Chemistry. In: Transition Metals in Coordination Environments, pp. 35 - 64 (Eds. Broclawik, E.; Borowski , T.; Radoń , M.). Springer Nature Switzerland, Switzerland (2019)
Talk (3)
2019
Talk
Electrostatics of molecular interactions. School on molecular computational biochemistry at , Krakow, Poland (2019)
Talk
The rate and routes of electron transfer in an enzymatic fuel cell. ICH2019 - 12th International Conference on Hydrogenases, Lisbon, Portugal (2019)
Talk
The Liquid Structure and Dynamics of CO2 Sequestration in Aqueous Alkanolamine Solutions. Bunsentagung 2019 - 118th Genaral Assembly of the German Bunsen Society for Physical Chemistry, Jena, Germany (accepted)
Poster (8)
2019
Poster
Thermodynamic and kinetic properties of novel alkanolamines for CO2 sequestration from molecular dynamics simulations. 55th Symposium Theoretical Chemistry, Rostock, Germany (2019)
Poster
Ensemble-based docking and uncertainties from MD refinement of weak binders: The case of bile acids and the Norovirus receptor domain. EUROPIN Summer School of Drug Design - Vienna, Vienna, Austria (2019)
Poster
Ensemble-based docking and uncertainties from MD refinement of weak binders: The case of bile acids and the Norovirus receptor domain. Computational Advances in Drug Discovery, Sestri Levante, Italy (2019)
Poster
Computer-Aided Surface Design: Optimizing Monolayer Composition for Physiological Membrane Tethering. TSCM - Towards Simulationg Sell Membranes, Heidelberg, Germany (2019)
Poster
Structural Basis for Cysteine Proteases OTUB1 and OTUB2 Specificity. GCC 2019, 15th German Conference on Cheminformatics, Mainz, Germany (2019)
Poster
Structural Basis for Cysteine Proteases OTUB1 and OTUB2 Specificity. CCPBioSim Annual Conference 2019, Bristol, Great Britain (2019)