I have three, related, main research interests. One is understanding how interactions at the atomistic scale affect processes at larger scales, using molecular simulations. A second is developing algorithms to accelerate sampling of conformational transitions in biomolecules. And the third is developing (parallel) algorithms for molecular simulation. In most research projects in the group these interest come together. One main goal is improving sampling of conformational transitions in biomolecular systems.
Molecular dynamics can provide details on both atomistic time and length scales, which is not possible through experiments. But simulations are costly because of the very short time step. Performance can be improved by improved general algorithms, which my group works on. Moreover, several orders of magnitude of speed-up can be had by accelerated sampling methods.
This enables understanding functional mechanisms of proteins which have not been accessible before. New and improved methods are integrated in the GROMACS molecular simulation package, of which I am a main developers since more than two decades. This is the most popular molecular simulation package world-wide and is used by many groups in both academia and (pharmaceutical) industry.
A second research direction is understanding wetting of surfaces by liquids. This is relevant both in nature, as well as for industry (e.g. microfluidics). Experiments are limited by the wavelength of light, so simulations are the only way to look at processes at interfaces. Here the group has unique competences, which enables the study of sufficiently large system using atomistic detail, providing new insight into molecular processes that control (de)wetting.