From Atoms to Clusters and Proteins

从原子到簇和蛋白质

• 批准号: 0091941
• 负责人: R. Stephen Berry
• 金额: $ 53.04万
• 依托单位: University of Chicago
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2001
• 资助国家: 美国
• 起止时间: 2001-05-15 至 2004-04-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0091941&HistoricalAwards=false
• 关键词: Atoms; Clusters; Proteins

R. Stephen Berry of the University of Chicago is supported by the Theoretical and Computational Chemistry Program to carry out research that combines computation and analytic theory to address understanding the dynamics of increasingly complex systems at the microscopic level. The research falls into the following areas: (1) correlation of electrons in atoms, (2) structures and dynamics of small clusters and nonrigid molecules, (3) the relation between chaotic or regular dynamics and the kinetics of such systems, (4) the phase and phase changes of small systems, and how these are related to the phase transitions of different orders in bulk systems, (5) the topographies of many-dimensional potential surfaces and how these topographies determine the glass-forming or structure-seeking character of the substance, and (6) the application of the concepts and results of the preceding topics to the dynamics, folding, and relaxation of proteins. The overall objective of this project is to enhance the understanding of and application to systems comprised of tens to hundreds of thousands of atoms. The goals of this study include developing a picture of how clusters, nanoscale particles, and proteins or collections of proteins undergo changes, such as melting and structural changes, magnetic-to-nonmagnetic transitions, or reorganization associated with very controlled annealing that can optimize the yield of a desired morphology. Clusters are special forms of matter that lie between isolated atoms and molecules at one extreme and solid materials at the other extreme. Properties of clusters are important because they bridge these two limits, and can enable understanding of why and how substances organize into highly selective structures such as crystalline materials or properly-folded proteins. The outcomes of this research are anticipated to deepen the understanding of commonplace properties of matter, and impact applications in disciplines such as materials science and biology.

R.芝加哥大学的Stephen Berry得到了理论和计算化学项目的支持，开展了结合计算和分析理论的研究，以解决在微观层面上理解日益复杂的系统的动力学问题。 研究福尔斯分为以下几个方面：（1）原子中电子的相关性，（2）小团簇和非刚性分子的结构和动力学，（3）混沌或规则动力学与此类系统动力学之间的关系，（4）小系统的相位和相变，以及这些如何与体系统中不同阶次的相变相关，（5）多维势面的形貌，以及这些形貌如何决定物质的玻璃形成或结构寻求特征，（6）将上述主题的概念和结果应用于蛋白质的动力学、折叠和弛豫。 该项目的总体目标是加强对由数万至数十万个原子组成的系统的理解和应用。 这项研究的目标包括开发一个图片的集群，纳米级颗粒，蛋白质或蛋白质的集合如何经历的变化，如熔化和结构变化，磁到磁转换，或重组与非常受控的退火，可以优化所需形态的产量。团簇是一种特殊形式的物质，位于一端孤立的原子和分子与另一端的固体物质之间。 簇的性质很重要，因为它们跨越了这两个限制，并且可以理解物质为什么以及如何组织成高度选择性的结构，如晶体材料或正确折叠的蛋白质。 预计这项研究的成果将加深对物质常见性质的理解，并影响材料科学和生物学等学科的应用。