van der Spoel lab

"…Everything that living things do can be understood in terms of the jiggling and wiggling of atoms…" is a fame quote by Richard Feynman. Although it is easier said than done my group is working hard to make it possible to predict the " jiggling and wiggling of atoms" using computer simulation based on accurate physical models. With these and other models we study biological systems, e.g. virus particles as well as partial virus capsids in order to understand virus infection and budding at the molecular level. Finally we are studying how pollutants interfere with biological receptors and DNA.

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The David van der Spoel group focuses on developing physics-based force fields for molecular simulations. The field of biomolecular simulation has seen strong growth due to both faster computers and better software, such as GROMACS (https://www.gromacs.org) that was originally developed by Van der Spoel. Unfortunately, the level of accuracy and predictive power has not improved as much as it could have. The group is involved in developing a new machine learning software, the Alexandria Chemistry Toolkit, that will soon be released here: https://github.com/AlexandriaChemistry. This software allows to evaluate force fields piece by piece and in this way improve the predictive power of new models systematically.

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