U.S.-Mexico Cooperative Research: Hydrolysis of Phosphate Esters of Theoretical Study

该奖项将支持量子化学小组， 年亚利桑那大学的Ludwik Adamowicz教授 与伊万教授的天体物理学小组合作 国家物理研究所的Ortega-Blake 墨西哥大学（UNAM），位于库埃尔纳瓦卡。 的目的 研究是研究各种基本的化学过程 与磷酸键水解有关， 了解磷酸键的关键生物过程 水解作为生物能源。 高级理论方法的发展， 分子电子结构，以及 分子相互作用理论一直以来 与计算机技术的进步有关， 硬件与软件 目前，实现 分子系统薛定谔方程的解 当电子数超过一百时， 可能可行。 这将使分子的研究 以及生物学上感兴趣的过程，例如水解 磷酸盐化合物。 对于这些系统，除了 精确的从头计算，有必要扩展 理论模型，包括集体效应， 通过数值模拟的方法来研究凝聚介质。 为此 研究，这两个群体开发的理论方法 是互补的，当结合起来，将成为一个更 理论探索的有力工具。 的专门知识 亚利桑那州的研究小组依靠先进的量子化学技术 用于确定分子的电子结构和相互作用， 分子相互作用能 墨西哥人的力量 小组依靠计算机模拟技术和决心 气相和液相的宏观性质。 最终，两个群体都对生物学上的 相关过程。

This award will support the quantum chemical group of Professor Ludwik Adamowicz of the University of Arizona in collaboration with the geophysics group of Professor Ivan Ortega-Blake of the Institute of Physics of the National University of Mexico (UNAM) at Cuernavaca. The aim of the research is to study various elemental chemical processes related to phosphate-bond hydrolysis in order to better understand the crucial biological process of phosphate-bond hydrolysis as a source of bioenergy. The development of high-level theoretical methods for molecular electronic structures, as well as advancements in the theory of molecular interactions, have always been related to progress in computing technologies, both in hardware and software. At present, accomplishing the solution of the Schrodinger equation for molecular systems with the number of electrons exceeding one hundred is potentially feasible. This would allow the study of molecules and processes of biological interest such as the hydrolysis of phosphate compounds. For these systems, besides the accurate ab-initio calculations, it is necessary to extend the theoretical models to include collective effects of condensed media via numerical simulations. For this research,the theoretical methodologies developed by both groups are complementary and, when combined, will become a more powerful tool for theoretical explorations. The expertise of the Arizona group lies in advanced quantum chemical techniques for determining molecular electronic structure and inter- molecular interaction energies. The strength of the Mexican group rests on computer simulation techniques and determination of the macroscopic properties of gas and liquid phases. Ultimately, both groups share an interest in biologically relevant processes.