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

James Lisy获得了国际化学合作奖（ICC）化学结构、动力学和机制项目的支持，他开发了一个实验和理论相结合的研究项目，旨在了解生物系统中非共价相互作用在二级结构形成中的作用，以及离子的选择性封存。Lisy组进行实验；计算是由法国埃夫里大学的Marie-Pierre Gaigeot研究小组完成的。她的研究得到了法国资助机构ANR的支持。重点是了解高能量的中间构型如何最终达到基态构型，这是一个类似于蛋白质折叠的过程，大分子从崩溃和/或变性状态变为天然结构。这些水合离子分子配合物的结构是通过实验和理论相结合的研究确定的。新开发的实验方法，结合质谱和红外激光光谱，用于识别和表征这些系统的分子构型。最先进的理论方法，密度泛函理论与分子动力学相结合，被应用于这些系统，以表征不同构型之间的能量障碍和跨越这些障碍连接它们的途径。单价离子和二价离子在生物系统中普遍存在。它们参与了广泛的功能，在蛋白质、RNA和DNA的结构中起着重要作用。虽然许多离子传输和选择性的机制目前还在争论中，但坚实的实验证据对于在分子水平上获得洞察力是必不可少的。考虑到与在世界各地的设施中安全储存核废料有关的安全问题，环境补救也特别令人感兴趣。通俗和科学文献中文章的迅速增长清楚地表明，美国、欧洲和亚洲的许多年轻科学家对此感兴趣。参与这项工作的博士后研究员和学生不仅学习现代和复杂的科学方法，而且通过与访问科学家的个人接触，参加国内和国际会议，以及“动手”教育培训的机会，获得了额外的知识深度。这些人为追求独立的科学事业做好了理想的准备。国际科学与工程办公室（OISE）是该提案的共同资助方。

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.