The aim of our work is to achieve fundamental insight into complex bio- and medicinal chemistry systems with atomic detail. In particular, we are interested in the complex and crowded membranes that enclose our cells, and specific compartments within our cells. Such knowledge is invaluable for understanding fundamental properties of life, such as cell signaling and cell-cell communication, but also for developing new drugs and as a tool to comprehend the results of advanced biophysical experiments.
We study the conformational properties of membrane proteins, constituent membrane lipids and other bio-macromolecules, using a broad range of computational methods. Protein-protein, lipid-protein, and drug-protein interactions are all biomolecular recognition events where dynamic properties play a pivotal role. Experimentally, it is extremely challenging to obtain such insight at the atomic level, and simulations can thus provide the dynamical “missing link” between structure and function.
Specifically, we study how the myriad lipid species become organised in our membranes, and the dynamic interplay between lipid organisation and that of the many proteins that crowd our membranes. We use simulations to understand this interplay in: supercomplexes of the mitochondrial membrane, which has implications for mitochondrial rare disease, and energy generation in our cells; in molecular models of membranes at synapses, and of the developing synapse, where protein-mediated cell-cell communication is key.
Our most important tools are supercomputers, 3D-vizualisation and advanced scripting. We collaborate with many experimental groups in obtaining this much wanted insight into the mechanisms of complex biochemical systems.
