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

Research Klaus