About

We are a group of theoretical biologists, chemists, and physicists interested in the understanding of molecular determinants of ligand transport across cellular membranes and ligand-receptor interactions. Projects in the Lab focus on studies of the family of fundamentally important ion-coupled neurotransmitter transporters and ion channels both implicated in diverse mechanisms of biological signal transduction.

Our studies resulted in series of methods and software developed in close collaboration with other theoretical groups around the globe (Peter Tieleman, Dennis Salahub Labs at the University of Calgary, Colleen E. Clancy at the UC Davis, Toby Allen at the RMIT and the Benoit Roux Lab at the University of Chicago). Regularly, we leave our electronic bubble and actively collaborate with experimentalists to validate our predictions and see theory in action (e.g. Henry Duff and Robert French at the University of Calgary, Faculty of Medicine and Peter Larsson Lab at the University of Miami School of Medicine).

You can download some of the software we have developed. We are participating in the development of a new polarizable force-field for biomolecular simulations based on simple Drude oscillator models for the CHARMM simulation program package with a special emphasis on metalloproteins. We also work on algorithms of membrane simulations and enhanced free energy sampling methods.

If you are interested in any areas of our Lab’s activities please: contact us