PEPTIDE & PROTEIN FOLDING & THERMODYNAMICS VIA COMPUTER SIMULATION: THEORY

要求提供先进计算资源， 蛋白质和肽折叠和热力学。 一个重点领域是 螺旋传播310螺旋。 这些研究将有助于深入了解 蛋白质初始阶段二级结构的形成 折页. 蛋白质折叠的早期阶段将通过 螺旋蛋白的肽片段的表征。 研究 肌红蛋白和蛋白质的IGg结合域的蛋白质折叠 G将被制造。 与实验和理论模型的比较 蛋白质折叠将遵循通过实验计算 与酰胺H/D交换有关的可观察光谱性质 保护和圆二色性。 我们还计划继续 开发异构耦合计算模型， 有效利用Cray YMP C90和大规模并行T3 D 架构以及专注于T3 D。

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.