Self organization in (bio)molecular systems: Simulating the folding and aggregation of peptides, proteins and lipids.

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Molecular self-assembly is a basic property of living systems. Most proteins fold spontaneously and then further self-organize into functional complexes, effectively biological machines. Understanding how this occurs is a fundamental theoretical challenge with widespread application. Work will focus on developing methodology to simulate, computationally, the folding and aggregation of peptides, proteins, and lipids. The aim is to accurately predict the structures of small peptides in solution and to refine crude models of larger molecules (complexes). This will facilitate the development of peptide based therapeutics and is essential in exploiting the growing volume of genetic information in biology and medicine.