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，计算化学已成为探索该细节水平的可行且通常是必不可少的工具。 计算化学是指应用计算机来解决化学问题的重要性。 在许多情况下，通过传统的实验技术无法获得关于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调查的唯一选择。 我们的目标是利用计算技术设计新的分子和材料，应用于人类健康和疾病。 我们的建议分为三个相关的研究领域。 第一个是使用最先进的计算技术研究抗氧化剂及其潜在的治疗应用。 最近发现了内源性生物气体令人惊讶的新作用，并且将研究这些气体的分子起源以利用这些性质来设计新的药物化合物。 同时，我们将开发“智能”计算算法，具有自动化特定功能的化学设计的能力。 这项令人兴奋的新技术可以智能地设计出符合用户规格的新型化合物，并将为新药、催化剂和材料的设计带来变革。 最后，我们将继续我们重要的基础工作到原子和分子的电子结构，这告诉我们如何理解所有分子的结构和性质以及它们的反应性。

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.