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

该奖项由化学结构、动力学和机制项目颁发，支持Pablo G. Debenedetti（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）的合作成果。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。协同过程涉及大量基本单位的突然和协调参与：蛋白质折叠中的氨基酸残基，纤维化中的蛋白质，一级相变中的小分子，或自组装中的复杂分子。这项合作将包括(1)对广泛的材料科学兴趣的过冷网络形成液体的相变进行实验和计算研究；（二）溶剂调节控制蛋白质再折叠的实验研究；（III）蛋白质再折叠速率的计算机模拟及其通过质子化/去质子化和溶剂调节的控制；(4)纳米尺度疏水约束下毛细管蒸发动力学的计算研究。在这个项目中讨论的主题，其含义远远超出了其固有的科学兴趣。这些包括治疗药物的长期储存和保存（蛋白质重新折叠的拟议研究），神经退行性疾病的分子机制（蛋白质重新折叠的拟议研究），通过自组装设计先进材料（毛细管蒸发的拟议研究），开发用于光通信的先进材料（建议研究熔融二氧化硅中的相变）和开发在非水环境中具有改进稳定性特性的新蛋白质（建议研究蛋白质再折叠）。该项目还将为本科生、研究生和博士后研究人员提供整合实验和计算的机会，并在化学、物理、工程和生物学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.