Collaborative Reseach: Ordering Process in Water, Aqueous Solutions, and Water-Biomolecule Systems

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This award by the Chemical Structure, Dynamics and Mechanisms Program supports the collaborative efforts of Pablo G. Debenedetti (Princeton University), C. Austen Angell (Arizona State University), and H. Eugene Stanley (Boston University). Their goal is to understand cooperative phenomena in water, aqueous solutions and water-biomolecule systems. Cooperative processes involve the sudden and concerted participation of a large number of basic units: amino acid residues in protein folding, proteins in fibrilization, small molecules in first-order phase transitions, or complex molecules in self-assembly. This collaboration will involve (I) experimental and computational studies of phase transitions in supercooled network-forming liquids of broad materials science interest; (II) experimental studies of the control of protein refolding by solvent tuning; (III) computer simulations of protein refolding rates and their control by protonation/deprotonation and solvent tuning; and (IV) computational investigations of the kinetics of water capillary evaporation in nano-scale hydrophobic confinement.The topics addressed in this project have implications that go far beyond their inherent scientific interest. These include the long-term storage and preservation of therapeutic drugs (proposed studies of protein refolding), the molecular mechanisms of neurodegenerative diseases (proposed studies of protein refolding), the design of advanced materials by self-assembly (proposed studies of capillary evaporation), the development of advanced materials for optical communications (proposed studies of phase transitions in molten silica) and the development of new proteins with improved stability characteristics in non-aqueous environments (proposed studies of protein refolding). The project will also provide opportunities for undergraduates, graduate students, and postdoctoral researchers to integrate experiment and computation and work in a team at the interface of chemistry, physics, engineering and biology.