Institution: Queen Mary University of London
I use physics-based numerical models to understand the dynamic behavior, on the atomistic scale, of complex molecular machines – proteins, membranes and synthetic molecules. In particular, I use Molecular Dynamics (MD) simulations and related methods to gain an unfiltered view into physics of processes happening at the interfaces of biological cells and their synthetic counterparts. Such an approach is often referred to as ‘computational microscope’, and I am using it to peek into and discover novel mechanisms governing biological processes, with an overarching goal of exploiting them in the future to solve major issues we are facing as a society – either in medicinal or environmental science.
I am currently focused on computational studies of transport phenomena across biological and synthetic membranes. In our bodies, these processes are controlled by specialized proteins – ion channels and transporters. Malfunctions of those proteins often lead to diseases, and it is estimated 15-20% of current drugs target ion channels. Moreover, a precise manipulation of such proteins by light or soundwaves, in approaches such as optogenetics and sonogenetics, can be exploited to control specific circuits in the brain.
Molecular Dynamics, Ion Channels, Ion Transport, Computational Electrophysiology, Free Energy Calculations, Computational Drug Design, Membranes, Lipids