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

这项由化学结构、动力学和机制计划颁发的奖项支持Pablo G.Debenderti(普林斯顿大学)、C.Austen Angell(亚利桑那州立大学)和H.Eugene Stanley(波士顿大学)的合作努力。他们的目标是了解水、水溶液和水-生物分子系统中的合作现象。合作过程涉及大量基本单位的突然和协同参与：蛋白质折叠中的氨基酸残基，蛋白质纤化中的蛋白质，一级相变中的小分子，或自组装中的复杂分子。这一合作将涉及(I)对材料科学感兴趣的过冷网络形成液体中的相变进行实验和计算研究；(Ii)通过溶剂调节控制蛋白质复性的实验研究；(Iii)通过质子化/去质子化和溶剂调节对蛋白质复性速率及其控制的计算机模拟；以及(Iv)在纳米疏水限制下对水毛细管蒸发动力学的计算研究。其中包括治疗药物的长期储存和保存(建议的蛋白质折叠研究)、神经退行性疾病的分子机制(建议的蛋白质折叠研究)、通过自组装设计先进材料(建议的毛细管蒸发研究)、先进的光通信材料的开发(建议研究熔融的硅胶中的相变)以及开发在非水环境中具有更好稳定性的新蛋白质(建议的蛋白质折叠研究)。该项目还将为本科生、研究生和博士后研究人员提供机会，让他们将实验和计算结合在一起，并在化学、物理、工程和生物的界面上进行团队合作。

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.