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.