Theorical chemistry: Electronic structure theories, algorithms, applications and cheminformatics

目前还没有一种计算方法可以可靠地处理大分子或复杂的化学过程。合理的药物设计、新材料的合理设计、催化、溶液中的反应、大分子的激发态、表面化学和蛋白质折叠都是对计算化学家非常具有挑战性的问题。此外，能够方便地获取化学信息对于解决许多化学问题至关重要，无论是在学术界还是在工业中。 这项研究主要集中在通过设计新的和创新的方法来研究反应、进行电子结构计算、处理计算化学中产生的大量信息来开发下一代计算化学工具。长期目标是开发可靠的方法来处理非常大的分子，如蛋白质。这些理论也应该足够简单，以提供对化学的洞察。我们将开发简单的模型来帮助化学家预先预测和解释反应性和选择性，利用高性能计算的高度优化的算法，新颖的波函数理论，经验电子结构理论，以及基于网络的化学信息检索和存储工具。从长远来看，这些发展将为研究人员和工业界提供可靠和成本效益高的方法来研究复杂的反应机理和设计新材料。 目前，我们正在研究胞嘧啶和鸟嘌呤脱氨的反应机理，这在诱变和致癌过程中是重要的，并帮助实验化学家设计具有特殊性质的生色团，如用于人工光合作用装置。

No computational methodologies currently exist that can deal reliably with macromolecules or complex chemical processes. Rational drug-design, rational design of new materials, catalysis, reactions in solution, excited states of large molecules, surface chemistry, and protein folding are all examples of problems that are very challenging to computational chemists. In addition, being able to easily access chemical information is crucial to solving many chemical problems, both in academia and in industry. The research focuses broadly on developing the next generation computational chemistry tools by devising novel and innovative methods for studying reactions, performing electronic structure calculations, dealing with the vast amount of information produced in computational chemistry. The long-term goal is to develop reliable methodologies for dealing with very large molecules, such as, proteins. The theories should also be simple enough to provide insight into the chemistry. We will develop simple models to help chemists to a priori predict and explain reactivity and selectivity, highly optimized algorithms that take advantage of high performance computing, novel wave function theories, empirical electronic structure theories, and web-based tools for chemical information retrieval and storage. These developments will in the long term provide researchers and industry with reliable and cost-effective methods to study complex reaction mechanisms and in designing new materials. Currently, we are investigating the reaction mechanism for the deamination of cytosine and guanine, which is important in mutagenesis and carcinogenesis and helping experimental chemists design chromophores with specific properties such as for use as artificial photosynthetic devices.