Multiscale modeling of (bio) catalyic systems

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The modeling of complex systems in chemistry, physics, biology, materials science and related interdisciplines has taken great strides in recent years. In the areas of interest to this proposal, advances in quantum chemistry, in molecular mechanics and molecular dynamics, in statistical and stochastic methodologies and in the treatment of kinetic networks are merging. And an embryonic systems approach is emerging. Some of the most interesting frontier work is interdisciplinary and integrative in nature and requires theories and methodologies that span large ranges on spatial and temporal scales. The long-term goal of my research program is to contribute to the development of such multi-scale modeling methodologies, to their implementation in efficient computer codes, and their application to catalytically-driven processes in complex biological and energy-related environments.