International Collaboration in Chemistry: Folding Molecules Around Metal Ions and Non-Metal Anions

国际化学合作：围绕金属离子和非金属阴离子折叠分子

• 批准号: 1124821
• 负责人: Benjamin McCall
• 金额: $ 41.12万
• 依托单位: University of Illinois at Urbana-Champaign
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2011
• 资助国家: 美国
• 起止时间: 2011-10-01 至 2015-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1124821&HistoricalAwards=false
• 关键词: International; Collaboration; Chemistry; Folding; Molecules

James Lisy is supported by an International Collaborations in Chemistry (ICC) award in the Chemical Structures, Dynamics and Mechanisms program in the Chemistry division to develop a combined experimental and theoretical research program that aims to understand the role of non-covalent interactions in the formation of secondary structures in biological systems, and the selective sequestration of ions. The Lisy group performs the experiments; the calculations are carried out by the research group of Marie-Pierre Gaigeot at the University of Evry, France. Her research is supported by the French funding agency, ANR. The focus is to understand how intermediate configurations, of higher energy, ultimately reach the ground state configuration, a process analogous to protein folding, where the macromolecule goes from a collapsed and/or denatured state to the native structure. The structure of these hydrated ion-molecule complexes are determined by a combined experimental and theoretical investigation. Newly developed experimental methods, combining mass spectrometry and infrared laser spectroscopy, are used to identify and characterize the molecular configurations of these systems. State-of-the-art theoretical methods, density functional theory combined with molecular dynamics, are applied to these systems to characterize the energy barriers between different configurations and the pathways over these barriers connecting them. Mono and divalent ions are ubiquitous in biological systems. They are involved in wide range of functions and play important roles in the structure of proteins, RNA and DNA. While many mechanisms for ion transport and selectivity are currently being debated, solid experimental evidence is essential to gain insight at the molecular level. Environmental remediation is also of particular interest in light of safety concerns associated with the safe storage of nuclear wastes at facilities, world-wide. The rapid growth of articles both in the popular and scientific literature is a clear indication of the interest by many young scientists, in the United States, Europe and Asia. Postdoctoral fellows and students associated with the work not only learn modern and sophisticated scientific methodology, but gain additional depth of knowledge through individual contacts with visiting scientists, participation in national and international conferences, and opportunities for 'hands-on' educational training. Such individuals are ideally prepared to pursue independent scientific careers. The Office of International Science and Engineering (OISE) is cofunding this proposal.

詹姆斯·莱西（James Lisy）获得了化学结构，动力学和机制计划的国际化学合作奖（ICC）奖，以开发一项合并的实验和理论研究计划，该计划旨在了解非共价相互作用在生物系统中二级结构形成中的作用，以及ions的选择性序列。 Lisy组执行实验；该计算由法国Evry大学的Marie-Pierre Gaigeot研究小组进行。 她的研究得到了法国资助机构ANR的支持。重点是了解中间构型如何最终达到基态构型，这是类似于蛋白质折叠的过程，其中大分子从折叠和/或变性状态到天然结构。这些水合离子分子复合物的结构由实验和理论研究组合确定。新开发的实验方法，结合了质谱和红外激光光谱法，用于识别和表征这些系统的分子构型。最先进的理论方法，密度功能理论与分子动力学相结合，用于这些系统，以表征不同构型与连接它们的障碍物上的途径之间的能屏障。单声道和二价离子在生物系统中无处不在。它们参与了广泛的功能，并在蛋白质，RNA和DNA的结构中起重要作用。尽管目前正在争论许多有关离子运输和选择性的机制，但可靠的实验证据对于在分子水平上获得见解至关重要。鉴于与全球设施的核废料安全存储有关的安全问题，环境修复也特别感兴趣。在流行和科学文献中，文章的快速增长清楚地表明了许多年轻科学家在美国，欧洲和亚洲的兴趣。博士后研究员和与工作相关的学生不仅学习现代而精致的科学方法论，而且通过与访客科学家的个人接触，参加国家和国际会议以及“动手实践”教育培训的机会来获得更多的知识。这样的人已经准备好从事独立的科学职业。国际科学与工程办公室（OISE）正在加入该建议。