Publikationen der MSD-Gruppe
Zeitschriftenartikel (12)
2017
Zeitschriftenartikel
17 (9), S. 4676 - 4686 (2017)
Thermochemistry of racemic and enantiopure molecular crystals for predicting enantiomer separation. Crystal Growth & Design
Zeitschriftenartikel
1859 (8), S. 1335 - 1349 (2017)
Membrane localization and dynamics of geranylgeranylated Rab5 hypervariable region. Biochimica et Biophysica Acta (BBA) - Biomembranes
Zeitschriftenartikel
32 (1), S. 434 - 443 (2017)
Probing the druggability of membrane-bound Rab5 by molecular dynamics simulations. Journal of Enzyme Inhibition and Medicinal Chemistry
Zeitschriftenartikel
38 (1), S. 43 - 56 (2017)
Vibrational scaling factors for RH(I) carbonyl compounds in homogeneous cataylsis. Contributions: MASA, Section of Natural, Mathematical & Biotechnical Sciences
Zeitschriftenartikel
41 (15), S. 7347 - 7355 (2017)
The thermochemistry of long chain olefin isomers during hydroformylation. New Journal of Chemistry
Zeitschriftenartikel
63 (10), S. 4576 - 4585 (2017)
Predicting Solvent Effects on the 1-dodecene Hydroformylation Reaction Equilibrium. AIChE-Journal
Zeitschriftenartikel
46 (30), S. 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
Zeitschriftenartikel
18 (1), 100 (2017)
Distal [FeS]-Cluster Coordination in [NiFe]-Hydrogenase Facilitates Intermolecular Electron Transfer. International Journal of Molecular Sciences
Zeitschriftenartikel
8 (6), S. 1404 - 1415 (2017)
Analysis of the Glutamate Agonist LY404,039 Binding to Nonstatic Dopamine Receptor D2 Dimer Structures and Consensus Docking. ACS Chemical Neuroscience
Zeitschriftenartikel
8 (4), S. 826 - 836 (2017)
Biological Insights of the Dopaminergic Stabilizer ACR16 at the Binding Pocket of Dopamine D2 Receptor. ACS Chemical Neuroscience
Zeitschriftenartikel
35 (9), S. 2040 - 2048 (2017)
The signaling pathway of dopamine D2 receptor (D2R) activation using normal mode analysis (NMA) and the construction of pharmacophore models for D2R ligands. Journal of Biomolecular Structure and Dynamics
Zeitschriftenartikel
85 (1), S. 17 - 29 (2017)
Double Phosphorylation-Induced Structural Changes in the Signal-Receiving Domain of IκBα in Complex with NF-κB. Proteins: Structure, Function, and Bioinformatics Vortrag (5)
2017
Vortrag
Reduced basis method for Poisson-Boltzmann equation. 3rd Workshop on Model Reduction of Complex Dynamical Systems (MODRED 2017), Odense, Denmark (2017)
Vortrag
Conformational dynamics of glycoproteins. 31st Molecular Modeling Workshop 2017, Erlangen, Germany (2017)
Vortrag
Molecular Dynamics and Markov State Modelling of OL93 N-Glycosylated Proteins. 19th EUROCARB: European Carbohydrate Symposium, Barcelona, Spain (2017)
Vortrag
Hydrogen conversion in [NiFe]-enzymes and bio-inspired complexes. WATOC 2017 - 11th Triennial Congress of the World Association of Theoretical and Computational Chemists, Munich, Germany (2017)
Vortrag
Fine tuning of properties of metallic cofactors. QM/MM Methods and Applications, Manchester, UK (2017)
Poster (8)
2017
Poster
Investigation of Perfluorinated Compound-Binding to Human Hepatocyte Nuclear Factor (HNF4α). WATOC 2017 - 11th Triennial Congress of the World Association of Theoretical and Computational Chemists, Munich, Germany (2017)
Poster
Computational kinetics of industrially relevant carbonylation reactions from renewable resources. WATOC 2017 - 11th Triennial Congress of the World Association of Theoretical and Computational Chemists, Munich, Germany (2017)
Poster
Inhibitor Selectivity of Human JAMM Deubiquitinylases Rpn11 and CSN5. SBDD2017 - Structure-Bases Drug Design, Computational Advances in Drug Discovery, Lausanne, Switzerland (2017)