The Molecular Modeling Group
Department of Biosciences and Nutrition
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:
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
Karolinska Institutet, Department of Biosciences and Nutrition, SE-141 57 Huddinge, Sweden.