Research projects

"…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

  1. to create physical models (force fields) of compounds and molecules that faithfully reproduce the (free) energies of these compounds,
  2. to implement tools in the GROMACS (http://www.gromacs.org) package for simulations using these models,
  3. to develop and implement tools for the analysis of structural, dynamic and energetic properties of molecular systems and
  4. 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:

  1. Simulations of entire virus particles as well as partial virus capsids are performed to study virus infection and budding.
  2. Simulations of RNA in solution and in virus particles.
  3. Systematic docking and binding calculations are done to understand how pollutants interfere with biological receptors and DNA.
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