A computational chemistry approach to environmental and public health

国家的最先进的计算化学将被用来探索场与生物分子的相互作用，对公众和环境健康的直接影响。 电离辐射和电磁场电磁场是无处不在的，并已知有几个生化效应。电离辐射对生物分子的损伤很少从总电子密度及其拓扑学的角度进行研究。我们打算研究电离对DNA碱基、DNA的磷酸-糖骨架和氨基酸的电子密度和反应性指数的影响。此外，辐射与水本身的相互作用导致电子的喷射，这些电子立即被其他水分子溶剂化。溶剂化电子的结构和性质，一个激烈的辩论的主题，将使用分子中原子的量子理论来研究它在模型水簇中（去）本地化的空间区域。在电磁频谱的另一端是低频电磁场，它在我们的现代文明中围绕着我们，代表着潜在的环境和公共健康危害。与电离辐射不同，对于所观察到的电磁场的生物化学效应，没有普遍接受的分子机制。我们将模拟存在和不存在场的生化反应，以评估它们对势能面、能垒和反应速率的扰动。预期的结果将在一次中风中提供分子图像，同时提供作为场强函数的生化反应扰动（危险）的定量测量。由于大多数生化反应发生在水中，我们也非常积极地开发一种新的计算策略，以规避计算瓶颈，包括溶剂化代表。这将通过从小碎片的溶剂化谱“重建”非常大的分子的溶剂化谱来实现。溶剂与分子的相互作用是分子与外部静电场相互作用的又一个实例。

State-of-the art computational chemistry will be used to explore the interaction of fields with biomolecules with direct implications to public and environmental health.   Ionizing radiation and electromagnetic fields EMFs are ubiquitous and are known to have several biochemical effects. The damage of biological molecules by ionizing radiation has seldom been investigated from the standpoint of the total electron density and its topology. We intend to study the effects of ionization on the electron density and reactivity indices of the DNA bases, the phosphate-sugar backbone of DNA, and the amino acids. Furthermore, the interaction of radiation with water itself results in the ejection of electrons which are immediately solvated by other water molecules. The structure and nature of the solvated electron, a subject of intense debate, will be studied using the quantum theory of atoms in molecules to examine the region(s) of space where it is (de)localized in model water clusters. At the other end of the electromagnetic spectrum lies the low frequency EMFs and which surround us in our modern civilization and represent a potential environmental and public health hazard. Unlike ionizing radiation, there is no universally-accepted molecular mechanism(s) for the observed biochemical effects of EMFs. We will model biochemical reactions in the presence and absence of fields to assess their perturbation of the potential energy surfaces, energy barriers, and reaction rates. The anticipated result will, in one stroke, provide a molecular picture and at the same time a quantitative measure of the perturbation (hazard) of biochemical reactions as a function of the field strength. Since most biochemical reactions occur in water, we are also highly motivated to develop a new computational strategy to circumvent the computational bottleneck that the inclusion of solvation represents. This will be achieved by "reconstructing" the solvation enthalpies of very large molecules from solvation enthalpies of small fragments. The interaction of the solvent with a molecule is yet another example of the interaction of a molecule with an external electrostatic field.