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Understanding the forces that determine the structure, dynamics and reactivity of proteins, peptides, nucleic acids, and complexes containing these molecules, and the processes by which the structures are adopted is essential to extend our knowledge of the molecular nature of structure and function. To address such questions, we develop new methods from statistical mechanics, quantum mechanics and statistical modeling and utilize these methods in molecular simulations to study structure/function/reactivity relationships in systems of biological importance.
Ongoing efforts in the Brooks Group are directed toward answering critical questions that provide insights into function and inform experiment on key problems in biomedicine, e.g., drug discovery and refinement, protein-protein interactions, protein/enzyme engineering and re-engineering, protein folding and misfolding, and in biological function that results from or in large scale assembly or reorganization of biological macromolecules and their assemblies. Our group focuses on fundamental methodological developments but also engages extensively in collaborative efforts with our experimental colleagues at the University of Michigan and elsewhere.
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