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

化学结构、动力学和机制计划的这一奖项支持了巴勃罗G. Debenedetti（Princeton University），C. Austen Angell（亚利桑那州立大学）和H.尤金斯坦利（波士顿大学）。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：（一）对具有广泛材料科学兴趣的过冷网络形成液体中的相变进行实验和计算研究;（二）通过溶剂调节控制蛋白质重折叠的实验研究;（三）计算机模拟蛋白质重折叠速率及其通过质子化/去质子化和溶剂调节的控制;以及（IV）纳米尺度疏水约束下水毛细蒸发动力学的计算研究。本项目所涉及的主题远远超出了其固有的科学兴趣。其中包括治疗药物的长期储存和保存（建议研究蛋白质重折叠），神经退行性疾病的分子机制（建议研究蛋白质重折叠），通过自组装设计先进材料（建议研究毛细管蒸发），先进光通信材料的发展（提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的稳定性特征的新蛋白质（提议研究蛋白质重折叠）。该项目还将为本科生，研究生和博士后研究人员提供机会，将实验和计算相结合，并在化学，物理，工程和生物学的接口团队中工作。

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.