IR laser spectroscopy of molecular structures & dynamics of bio-mimetics, & dynamics of bio-mimetics, & spectroscopic studies of large-amplitude motions in molecules of astrochemical & atmospheric imp

分子结构的红外激光光谱

• 批准号: 170160-2008
• 负责人: Xu, LiHong
• 金额: $ 2.48万
• 依托单位: University of New Brunswick
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2008
• 资助国家: 加拿大
• 起止时间: 2008-01-01 至 2009-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=391946
• 关键词: IR; laser; spectroscopy; molecular; structures

One of the fascinating current questions in molecular and biological physical chemistry is the mechanism of protein folding. What are the energetics and the dynamics of the motions of these large biomolecules? To seek insights, we will undertake high-resolution spectroscopic study of biomimetics at UNB and the FIR beamline at the CLS synchrotron in Saskatoon. Biomimetics are medium-sized molecules which mimic the structures and internal motions of subunits of larger biomolecules, providing windows into the folding behaviour and torsional flexibility of the larger parents. We will study the weak torsional fundamentals at the CLS taking advantage of the bright synchrotron source, and we will probe bending and stretching vibrations of the heavy-atom molecular backbones in-house at UNB to exploit these modes as "doorway" states to couple to and give information about the torsion. Using complementary experimental and ab-initio approaches, we aim to explore (i) the number, shape and energy of different molecular conformations, (ii) barriers to folding, and (iii) tunneling pathways, features all directly related to the folding structures in peptide chains. Our second area of research deals with the complex interactions between vibrations and torsion in smaller molecules such as methanol. Here, we are analyzing the IR absorption bands in order to understand and model the energy structure and intermode coupling, and to provide information to a wide audience of atmospheric and space scientists. Recent observations of methanol in forest fires, the atmosphere and comets have generated a strong demand for database information. Astronomically, methanol is now identified as the worst interstellar "weed" with an abundance of strong lines throughout the entire spectrum that interfere with other molecules of interest. A collaboration with the NASA Jet Propulsion Lab on compilation of position and intensity data will fill an important gap in the next version of HITRAN, the international atmospheric database. To further advance the frontiers, we will initiate multi-state global modeling for much improved accuracy and capability for reliable simulation of methanol absorption bands over a wide range of atmospheric and astrochemical conditions.

分子和生物物理化学中令人着迷的当前问题之一是蛋白质折叠的机理。这些大型生物分子的动作的能量和动力学是什么？为了寻求见解，我们将在萨斯卡通的CLS同步加速器上对UNC的仿生学和FIR光束线进行高分辨率光谱研究。仿生物是中型分子，它们模仿较大生物分子的亚基的结构和内部运动，为较大父母的折叠行为和扭转柔韧性提供了窗户。我们将利用明亮的同步器来研究CLS处的弱扭转基础知识，我们将探测重原子分子骨干的内部内部内部的弯曲和拉伸振动，以利用这些模式为“门口”作为“门口”状态，并提供夫妻并提供有关扭曲的信息。使用互补的实验和AB-Initio方法，我们旨在探索（i）不同分子构象的数量，形状和能量，（ii）折叠的障碍以及（iii）隧道途径，其特征与肽链中的折叠结构直接相关。我们的第二个研究领域涉及较小分子（例如甲醇）中振动与扭转之间的复杂相互作用。在这里，我们正在分析IR吸收频段，以了解和建模能量结构和间层耦合，并向广泛的大气和太空科学家提供信息。最近对森林大火，大气和彗星中甲醇的观察结果对数据库信息产生了强烈的需求。从天文学上讲，甲醇现在被确定为最糟糕的星际“杂草”，在整个频谱中，甲醇具有丰富的线条，会干扰其他感兴趣的分子。与NASA喷气推进实验室的合作，就位置和强度数据进行编译将填补下一个版本的Hitran（国际大气数据库）的重要空白。为了进一步推进前沿，我们将启动多状态全球建模，以极大地提高准确性和能力，以在广泛的大气和天体化学条件下可靠地模拟甲醇吸收带。