Crowding and Complexity: Simulation Studies of Biologically Realistic Membrane Models

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Membranes surround all cells, controlling access and exchange between a cell and its environment. Membranes are crowded environments, composed of up to ca. 50% protein by mass. This crowding may result in the formation of membrane protein clusters, which will have altered physical and biological properties compared to the same membrane proteins in isolation. The use of high performance computing provides a 'computational microscope' which allows simulations of the dynamic behaviour of crowded membrane systems. We will use such advanced simulations to understand the organization and dynamics of proteins and lipids in biologically realistic models of crowded and complex membrane systems. The resultant membrane models and computer simulation methodologies will be used to explore two key applications of importance to industry: (i) receptor/ligand interactions and drug efficacy, of relevance to the pharmaceutical industry; and (ii) crowding effects in membrane-based synthetic 'factories', of relevance to the development of new biotechnologies for synthesis of drugs and other complex chemicals.