ANTIBODY LIGHT CHAINS & STUDY OF PHOTOSYNTHETIC REACTION CENTER

这项提议描述了量子的新方法的发展。 化学(包括SCF和电子相关方法)、分子 动力学和蛋白质折叠模拟。在所有情况下，代码 已经过高度优化，并在以下情况下表现出卓越的性能 与看似合理的替代方案相比；既有串联的，也有大规模并行的 实施工作将继续进行。应用包括理解 光合作用反应中心的电荷分离，测定 从最小的一组核磁共振数据中提取蛋白质结构，并研究 溶液中通过量子化学计算的螺旋稳定性。

This proposal describes the development of new methods for quantum chemistry (both SCF and electron correlation methodologies), molecular dynamics, and protein folding simulations. In all cases the codes have been highly optimized and demonstrate superior performance when compared to plausible alternatives; both serial and massively parallel implementations will be pursued. A pplications include understanding charge separation in the photosynthetic reaction center, determination of protein structure from a minimal set of NMR data, and studies of helix stability via quantum chemical calculations in solution.