Research
We develop and employ a broad spectrum of theoretical and computational methods focusing on molecular interactions in chemical and biological systems. We tackle both scientifically fundamental and industrially relevant questions. We enjoy and foster tight collaborations with academic and industrial research partners ensuring feedback from experimental groups. We apply our knowledge and analysis tools to chemical interactions to understand biological interfaces. An overview of our present research topics is listed below.
Computer Simulations & Biomolecular Dynamics
Specificity and Dynamics of Protein-Protein Interfaces Proteases, Antibodies, Allergenes
Method Development: Entropy / Free Energy Hydration, Protein Flexibility
Membrane Penetration Nanoparticles, Drugs Chemoinformatics & Bioinformatics
Lead Discovery and Protein Flexibility Influenza Neuraminidase, FAHD
Large Scale Data Mining for Drug Design Rules Matched Pairs, Statistics
Structural Bioinformatics Ion Channels Chemical Interactions
Next Generation Force Fields Multipoles, Polarisability
High Level Quantum Chemistry Dispersion, π-π Interactions
