Current Topics

Research in the Molecular Dynamics brings together insights from biology, chemistry and physics to study a multitude of systems. Within the context of the 'computational microscope', we aim to understand various biological and chemical processes by looking at their dynamics on the molecular scale. Work concentrates on biomolecules (proteins, nucleic acids and lipids), but also non-biorelated applications such as artificial light-harvesting and polymer materials. On the one hand, our efforts are focussed on developing novel simulation methodologies, while we study specific applications on the other.

Method oriented:

• MARTINI model development
• Multiscale method development
• Simulation algorithm development
• High-throughput membrane builder
• Computational enzyme design

Application oriented:

• Antimicrobial peptides in action
• Artificial light-harvesting systems
• Cyclodextrin mediated cholesterol extraction
• Dynamic combinatorial libraries
• Gating of mechanosensitive channels
• Lipid rafts
• Membrane fusion
• Membrane protein sorting and clustering
• DNA – protein interactions
• Oligomerization and activation of GPCRs
• Photosystems in thylakoid membranes
• Realistic cell envelopes
• Respiratory chain supercomplexes