Theoretical Studies of Biomolecular Interactions
Research within the group is focussed on two main lines, with atomic
interactions in relation to biological processes as a common theme:
nucleic acids and their interactions with proteins
peptides and their structure and dynamics
Theoretical and simulation methods give a very detailed description
of biomolecular systems which can serve, not only to fill in the gaps
between the experiments, but also to provide predictions and suggestions
for further studies. By combining molecular dynamics simulations on a
series of related systems with experimental studies of basic
physical/chemical properties and structural studies new insights in the
underlying mechanisms and processes can be obtained. Since most
biomolecular reactions take place in an aqueous environment it is also
very important to consider the effects of the surroundings, which may be
of several kinds: competition for hydrogen bonds, screening of
electrostatic interactions or favoring structural arrangements with
minimal exposure of hydrophobic groups, to name but a few possibilities