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

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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.