APPLICATIAONS OF MOLECULAR ELECTRONIC STRUCTURE THEORY TO BIOMOLECULES AND NANO

这个子项目是许多研究子项目中的一个 由NIH/NCRR资助的中心赠款提供的资源。子项目和 研究者（PI）可能从另一个NIH来源获得了主要资金， 因此可以在其他CRISP条目中表示。所列机构为 研究中心，而研究中心不一定是研究者所在的机构。 电子结构方法的应用随着改进的计算算法和改进的硬件的发展继续延伸到越来越大的系统。在当前的建议中，我们提出了一系列生物分子和纳米电子学研究中的问题。这些系统处于当前计算极限的边缘，因此非常适合超级计算应用。特别是，提出了三个主要议题：损伤DNA亚基的自由基反应，纳米粒子的生长在气相中，最后构象的蛋白质的研究。

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. The application of electronic structure methods continues to extend to larger and larger systems with the development of improved computational algorithms and improved hardware. In the current proposal, we present a set of problems in biomolecular and nanoelectronics research. These systems are at the edge of the current computational limit and are therefore well suited for supercomputing applications. In particular, three major topics are presented: damage to DNA subunits by radical reactions, nanoparticle growth in the gas phase, and finally conformational studies of proteins.