Developing statistical, topological and geometrical techniques for ab-initio protein structure prediction

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The project's aim is to develop techniques for reliably interpreting experimental small angle scattering data. This data can provide critical information regarding the varying structure of flexible proteins. The method will combine a parsimonious geometrical model of proteins tertiary structure to interpret the data, and monte-carlo based molecular dynamics simulations of the protein in solution to corroborate or rule out it predictions. One aspect of this development will focus on interpreting specific data sets: novel proteins whose structure and flexibility are as yet uncharacterised. The second aspect will focus on more fundamental issues, such as using the experimental data to asses the results of the molecular dynamics simulations and provide insight into both their successful characteristic as well as their limitations. In performing this second task it is hoped some fundamental insights into the nature protein dynamics can be revealed.