Henry Lee Woodcock of the University of South Florida is supported by an award from the Chemical Theory, Models and Computational Methods program in the Chemistry Division to develop the next generation of accurate and efficient methodology to simulate reactive chemical systems in solution. Solvent plays a major role in governing chemical processes and must be taken into account to construct accurate models. It is much more difficult to study chemical reactions in solution than to study reactions of isolated or gas phase molecules. Woodcock and his coworkers focus on the development of open-sourced Web-based software (www.charmming.org) to facilitate molecular simulation. The software development efforts are tightly coupled to education and outreach activities aimed at making advanced molecular simulation techniques more accessible to modeling newcomers and the non-technical expert. Education and outreach related developments are incorporated into the physical chemistry curriculum at several universities. Woodcock and his research group collaborate extensively with a leading expert in the field, Professor Stefan Boresch at the University of Vienna in Austria. This research is cofunded by the Office of International Science and Engineering and the Computational Science and Engineering (CDS&E) program in the Division of Advanced Cyberinfrastructure.
Accurately computing free energies is one of the most challenging problems facing chemists. It is well known that solvent plays a major role in governing chemical processes and must be takeninto account to construct accurate models. The hybrid quantum mechanical / molecular mechanical (QM/MM) framework is the current tool of choice when accurate computations of macromolecular systems are essential. However, robust and efficient approaches that employ the high levels of computational theory needed to accurately describe many reactive processes while also including explicit solvation effects and accounting for extensive conformational sampling are essentially non-existent. The main goal this project is the development of techniques that mitigate current computational limitations related to accuracy, efficiency, and adequate sampling in such calculations. These methods are applied to study two key processes that are fundamental to understanding structure and stability across a range of solvated bio-organic compounds.
