We apply molecular dynamics techniques to solve problems in biological and chemical systems.
One of the major aims is to understand and predict macroscopic behavior of complex systems on the basis of the interactions (or the effective interactions) between atoms.
This includes DNA-protein interactions, drug design, and folding and aggregation of biomolecues.
In addition, we are also working on improving methodologies for performing classical simulations.
More specifically, prediction of protein-ligand binding mode and affinity by the replica-exchange approach.