APPLICATIAONS OF MOLECULAR ELECTRONIC STRUCTURE THEORY TO BIOMOLECULES AND NANO

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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.