PEPTIDE & PROTEIN FOLDING & THERMODYNAMICS VIA COMPUTER SIMULATION: THEORY

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Support is requested for advanced computing resources to study protein and peptide folding and thermodynamics. One area of focus is helix propagation 310 helices. These studies will lend insight into secondary structure formation in the initial stages of protein folding. Early stages in protein folding will be explored through the characterization of peptide fragments from helical proteins. Studies of protein folding for myoglobin and the IGg binding domain of protein G will be made. Comparisons with experiment and theoretical models for protein folding will follow through calculations of experimentally observable spectroscopic properties related to amide H/D exchange protection and circular dichroism. We also plan to continue to develop heterogeneous coupled computational models which will make efficient use of the Cray YMP C90 and the massively parallel T3D architecture as well as focusing on the T3D alone.