Computational Approaches to Receptor Dynamics and Ligand-Binding
We use and develop computational methods to investigate how receptors move and how they interact with small molecules
We are developing and applying computational methods to examine conformational changes and properties of ligand-binding that occur within receptor proteins, particularly those located in the brain. Better understanding of these aspects will also improve our prospects for designing better therapies against conditions such as Alzheimer’s, epilepsy, the effects of stroke and Parkinson’s disease. To do this, we use a technique called molecular dynamics which simulates the motion of all the atoms in our system of interest. The result is a detailed “movie” that not only describes the movements, but also the energetics. The latter can be exploited to make predictions about how tightly certain compounds can bind and is therefore considered extremely valuable for rational drug-design programs. Improving quality of these predictions is an on-going focus of research for us.