Computer aided molecular design with applications to human health and disease

化学科学发展的核心是在分子水平上对过程和材料的基本理解，随着计算能力和算法的快速发展，计算化学已经成为探索这一细节水平的可行且通常必不可少的工具。计算化学涉及应用计算机解决具有化学意义的问题。在许多情况下，通过传统的实验技术无法获得有关反应中化学物质的重要信息，因此基于计算机的模型仍然是研究的唯一选择。

At the heart of developments in the chemical sciences is a fundamental understanding of processes and materials at a molecular level, and with rapid advances in computational power and algorithms, computational chemistry has become a viable and often essential tool to probe that level of detail. Computational chemistry relates to the application of computers to the solution of problems of chemical significance. In many instances important information about chemical species in a reaction is inaccessible via traditional experimental techniques and thus computer-based models remain as the only option for investigation. Our aim is to utilize computational technology to design new molecules and materials with applications to human health and disease. Our proposal is divided into three related research areas. The first is the investigation of antioxidants and their potential therapeutic applications using state-of-the-art computational techniques. Surprising new roles of endogenous biological gases have been recently discovered and the molecular origins of these will be investigated to exploit these properties for the purpose of designing new pharmaceutical compounds. Concurrently, we will develop 'smart' computational algorithms with the capability of automating chemical design for a specific function. This exciting new technology can intelligently design novel chemical compounds tailored to the users specifications and will be transformative for the design of new drugs, catalysts, and materials. Finally, we will continue our important fundamental work into the electronic structure of atoms and molecules, which informs the way we understand the structure and properties of all molecules as well as their reactivity.