Towards protein simulation from first-principles quantum mechanical calculations

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Protein-protein interactions control the majority of biological processes, and are an under-exploited but potentially vital target for drug development. Methods for protein structure determination involving X-ray crystallography are laborious and often unsuccessful. Moreover, they do not reveal dynamic or detailed electronic features of the interactions. Unique and recent developments in first-principles quantum mechanical calculations of matter pioneered by Dr Chris-Kriton Skylaris open the possibility of a novel and widely-applicable method for the analysis of protein-protein interactions. The aim of this application is to seed the development of this approach by nucleating a ?discipline-hopping? collaboration. Specifically, it will enable Dr Skylaris and a PDRA to ?hop? to the fields of biomolecular modelling (Dr Grant) and cancer biology (Prof Venkitaraman) through studies of structural, dynamical and electronic effects on the breast cancer susceptibility protein BRCA2, and its complex with the RAD51 protein.