Collaborative Research: Ordering Processes in Water, Aqueous Solutions, and Water-Biomolecule Systems

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This award by the Experimental Physical Chemistry Program supports the collaborative efforts of Pablo G. Debenedetti (Princeton University),C. Austen Angell (Arizona State University), Peter Rossky (University of Texas at Austin), and H. Eugene Stanley (Boston University) in understanding cooperative phenomena in water and aqueous solutions. This project will investigate how solvent organization and structure affects cooperative processes occurring over microscopic (e.g., protein folding), mesoscopic (e.g., fibrilization), or macroscopic (e.g., phase transitions) length scales, and explore whether there exist common features or principles across a broad range of these cooperative transitions. This interdisciplinary collaboration will include a novel experimental approach to study the energetics and kinetics of protein folding (and other ordering phenomena) using non-crystallizing but non-perturbing solvents; computer simulations of phase transitions in two-scale spherically-symmetric model systems that exhibit water-like dynamics and solvation thermodynamics; theoretical and computational investigations of protein phase diagrams and directed evolution using water-explicit lattice models; and computational studies of the emergence of molecular mobility upon hydration of protein powders. An improved understanding of the role of water and co-solutes on cooperative processes and molecular order has far-reaching consequences for directed self-assembly of advanced materials and the molecular basis of life processes, including metabolic control of gene expression, protein folding (and misfolding in disease states) and the long-term preservation and storage of natural tissues and materials. The proposed work will also provide outstanding opportunities for undergraduates, graduate students, and postdoctoral researchers to integrate experiment and theory and work in a team at the interface of chemistry and biology.