REFINEMENT OF PREDICTED PROTEIN STRUCTURES

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I am working on the ab initio protein structure prediction of small proteins (<100 amino acids), such as POU1 and the villin headpiece. I am using molecular dynamics to perform high resolution conformational sampling in search of the native structure which we hope to be at the global minimum of our force field. Current methods used for overall fold prediction lack sufficient detail at the atomic level that will allow structure prediction to have significant practical application in areas such as drug design. The resources of the Computer Graphics Laboratory provide valuable tools to enable me to better analyze and visualize my data.