|Research Area||Bio Sciences|
|Principal Investigator(s)||Rebecca C. Wade|
Membrane-associated multiprotein complexes play a critical role in many biological processes. The modelling and simulation of such complexes is very challenging for computational studies due to their high number of degrees of freedom and their heterogeneity.
Currently, there are established procedures for docking proteins that are membrane-associated are lacking. In this project, we will work towards the goal of establishing a set of tools and workflows for modelling and simulating membrane-associated protein-protein complexes. A multiscale approach will be taken with models using both all-atom and coarse-grain models of the protein, lipid and water molecules, as well as simpler models in which the solvent is treated as a continuum. The most computationally intensive calculations will be performed with molecular dynamics codes that show good scaling to thousands of processors. The results will enable us to establish procedures for modelling multiprotein-lipid complexes.
Moreover, they will provide insights into two systems of biological importance, the cytochrome P450 drug metabolizing enzymes and the Rab GTPase proteins which play a regulatory role in vesicle trafficking.