SusChEM: Design of Organocatalysts through Computational Screening

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The Chemical Catalysis Program of the Chemistry Division supports the project by Professor Steven E. Wheeler. Professor Wheeler is a faculty member in the Center for Computational Quantum Chemistry, Department of Chemistry at the University of Georgia. He is developing a free, open-source computational toolkit (AARON) to facilitate the design of transition-metal free asymmetric catalysts. This toolkit is being implemented to help develop new catalysts with applications in the synthesis of complex natural products and pharmaceuticals. This project will make it easier for non-specialists to use computational chemistry to design and evaluate new organocatalysts. The primary goal of this project is to provide computational tools that reduce the time and materials required to design new catalysts, thereby streamlining the catalyst design process. The project combines ideas from computational quantum chemistry, software development, data analytics, and organic synthesis, and provides graduate and undergraduate students with diverse training in highly transferrable skills. The project also supports a workshop on computational organic chemistry that is held in conjunction with an annual undergraduate computational chemistry conference organized by the MERCURY consortium.The development of new asymmetric organocatalysts typically depends on the experimental screening of a library of potential catalysts to identify the best catalysts for a single substrate. The substrate scope of this catalyst is then tested. The AARON program provides an alternative path for the development of organocatalysts with broad substrate scope by enabling the automated computational screening of virtual libraries of catalysts applied to multiple substrates simultaneously. In this way, the synthesis and testing of new catalysts can be prioritized based on predicted stereoselectivities and catalytic activities across a range of substrates. AARON is designed to identify novel bifunctional hydrogen bonding catalysts and chiral phosphoric acids for several reactions and to unravel the origin of stereoselectivity in ion-pairing catalysis. The development of an accompanying graphical interface for AARON enable its widespread use among organic chemists, while an online public database provides access to transition state structures, energies, and stereoselectivities, facilitating the application of modern data analysis tools to these rich datasets. Educational activities include the training of undergraduate and graduate students in computer programming, advanced electronic structure theory, and physical organic chemistry. Outreach activities include the development of a computational organic chemistry workshop for undergraduates, and the training of students in modern data analytics through the Georgia Informatics Institutes (GII).