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

该奖项将支持亚利桑那大学Ludwik Adamowicz教授的量子化学小组与位于库尔纳瓦卡的墨西哥国立大学(UNAM)物理研究所的Ivan Ortega-Blake教授的地球物理学小组合作。本研究的目的是研究与磷酸键水解有关的各种基本化学过程，以便更好地了解作为生物能源来源的磷酸键水解这一关键的生物学过程。分子电子结构高级理论方法的发展，以及分子相互作用理论的进步，总是与计算技术的进步有关，无论是硬件还是软件。目前，对于电子数超过100的分子体系，实现薛定谔方程的求解是有可能的。这将允许研究具有生物学意义的分子和过程，例如磷酸化合物的水解。对于这些系统，除了精确的从头计算外，还需要通过数值模拟将理论模型扩展到包括凝聚介质的集体效应。对于这项研究，两个小组发展的理论方法论是相辅相成的，当结合在一起时，将成为更强大的理论探索工具。亚利桑那州小组的专长在于先进的量子化学技术，用于确定分子电子结构和分子间相互作用能。墨西哥集团的实力取决于计算机模拟技术和对气相和液态宏观性质的确定。归根结底，这两组人都对生物相关的过程感兴趣。

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.