STUDY OF BIOLOGICAL AND ATMOSPHERIC PROBLEMS USING QUANTUM WAVEPACKET AB INITIO

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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. As part of this proposal, a new time-dependent, non-perturbative, first principles computational method will applied to the study of problems of interest in biological chemistry and atmospheric chemistry. Specifically, the problems to studied include: (a) the accurate description of hydrogen tunneling in a biological enzyme, soybean lipoxygenase, using a newly developed and benchmarked, massively parallel, quantum wavepacket ab initio molecular dynamics methodology, (b) the study of chemical reactions that contribute to the production of photochemical smog, (c) the study of dynamics and spectroscopy in hydroxide water clusters. The methodology to be used is one that has been developed within the group of the PI and allows simultaneous dynamics of electrons and nuclei where a subset of nuclei are treated using quantum wavepackets and evolved simultaneously with the electronic structure.