APPLICATIAONS OF MOLECULAR ELECTRONIC STRUCTURE THEORY TO BIOMOLECULES AND NANO

这个子项目是许多研究子项目中利用 资源由NIH/NCRR资助的中心拨款提供。子项目和 调查员(PI)可能从NIH的另一个来源获得了主要资金， 并因此可以在其他清晰的条目中表示。列出的机构是 该中心不一定是调查人员的机构。 随着改进的计算算法和改进的硬件的发展，电子结构方法的应用继续扩展到越来越大的系统。在目前的提案中，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，提出了三个主要的主题：自由基反应对DNA亚基的破坏，纳米颗粒在气相中的生长，以及最后蛋白质的构象研究。

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.