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

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This award supports the collaborative efforts of C. Austen Angell (Arizona State University), Pablo G. Debenedetti (Princeton University),Peter Rossky (University of Texas at Austin), H. Eugene Stanley (Boston University) and Srikanth Sastry (Jawajaral Nehru Centre for Advanced Scientific Research in Bangalore, India) in understanding cooperative transitions in water and aqueous solutions. This project will investigate how solvent organization and structure affects cooperative transitions 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; molecular simulations of self-assembly involving free energy perturbation and "steered" dynamics; new computational approaches to the study of phase transitions and dynamics in supercooled water, including quantification of dynamic heterogeneity and its relationship to configurational entropy, and energy landscape-based approaches for calculating liquid and amorphous water's free energy surface; a new formalism for the quantification of structural order in simulations of neat water and of water near solutes and surfaces; and novel computational approaches for the study of polypeptide aggregation.An improved understanding of the role of water and co-solutes on 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. This project is funded through the Collaborative Research in Chemistry Program (CRC) in the NSF Division of Chemistry and the Africa, Near East and South Asia (ANESA) Program in the Office of International Science and Engineering.