STUDY OF BIOLOGICAL AND ATMOSPHERIC PROBLEMS USING QUANTUM WAVEPACKET AB INITIO

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。子项目及 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。 作为这项建议的一部分，一个新的时间依赖性，非微扰，第一原理计算方法将适用于生物化学和大气化学感兴趣的问题的研究。具体而言，研究的问题包括：（a）在一个生物酶，大豆脂肪氧合酶的氢隧道的准确描述，使用新开发的和基准，大规模并行，量子波包从头算分子动力学方法，（B）的化学反应，有助于产生光化学烟雾的研究，（c）氢氧化物水簇的动力学和光谱学研究。要使用的方法是一个已经开发的PI组内，并允许同时动态的电子和原子核的一个子集的原子核被处理使用量子波包和电子结构的同时演变。

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.