"…Everything that living things do can be understood in terms of the jiggling and wiggling of atoms…" is a fame quote by Richard Feynman. It is easier said than done however. My group is working hard to make this happen. The long-term goals of my research group are therefore
- to create physical models (force fields) of compounds and molecules that faithfully reproduce the (free) energies of these compounds,
- to implement tools in the GROMACS (http://www.gromacs.org) package for simulations using these models,
- to develop and implement tools for the analysis of structural, dynamic and energetic properties of molecular systems and
- to perform systematic benchmarks of the predictive power of existing force fields and quantum-chemistry theories with the purpose of generating reference systems for the development of better force fields.
Simultaneously we are using traditional as well as more modern force fields to study a range of systems:
- Simulations of entire virus particles as well as partial virus capsids are performed to study virus infection and budding.
- Simulations of RNA in solution and in virus particles.
- Systematic docking and binding calculations are done to understand how pollutants interfere with biological receptors and DNA.