CAREER: Reaction dynamics study of biomolecular ions with electronically excited singlet molecular oxygen using guided-ion-beam scattering and direct dynamics trajectory methods

职业：使用引导离子束散射和直接动力学轨迹方法研究生物分子离子与电子激发单线态分子氧的反应动力学

• 批准号: 0954507
• 负责人: Jianbo Liu
• 金额: $ 58.93万
• 依托单位: CUNY Queens College
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2010
• 资助国家: 美国
• 起止时间: 2010-05-15 至 2017-04-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0954507&HistoricalAwards=false
• 关键词: CAREER; Reaction; dynamics; study; biomolecular

In this project supported by the Chemical Structure, Dynamics, and Mechanisms Program of the Division of Chemistry, Professor Jianbo Liu and his research group at the Queens College of the City University of New York will study the reaction of biomolecules such as amino acids and dipeptides with a reactive oxygen species called singlet molecular oxygen (^1 O2). Singlet O2 is generated in nature from normal oxygen molecules in the presence of visible/ultraviolet light from the sun. The reaction of biomolecules with singlet O2 is not only interesting from the standpoint of chemical reaction dynamics, but is also an important topic because of connections to biological processes such as aging and diseases (e.g. cataracts and some skin cancers), as well as photodynamic therapy for cancer and photochemical transformations of biological species in the atmosphere and oceans. Professor Liu and his team will conduct a systematic study of the reaction of biomolecules with singlet O2, aimed at achieving a molecular level understanding of the reaction mechanism and reaction kinetics/dynamics. The experimental systems range from isolated biomolecules in the gas phase in the absence of water, through gas-phase hydrated biomolecules with a few water molecules attached, to biomolecules in liquid water. The experimental techniques employed include guided-ion-beam scattering and electrospray ionization mass spectrometry. Since the photosensitization method for producing singlet O2 often produces ozone and other undesirable species that complicate the results, Professor Liu's laboratory will employ a chemical technique to generate pure singlet O2 for reactions with biomolecules. The experimental work will be complemented by theoretical calculations, including ab initio electronic structure calculations and direct dynamics trajectory simulations.Professor Liu's research program will train not only graduate and senior undergraduate students at CUNY, but will also involve high school students through his participation in the Queensborough Bridge Program and MARC-U*STAR Program, which engage community college students and minority students in science. Also, in coordination with the CUNY pre-college summer research program, students from local high schools will work in the Liu laboratory, and their results will be translated into competitive science fair research projects. This research program is also integrated into Professor Liu's formal course teaching. He will use his research equipment to develop new experiments (e.g., simulations of ion trajectories, and collision-induced dissociation of molecules) in Physical Chemistry and Instrumental Analysis Laboratories.

在化学划分的化学结构，动力学和机制计划支持的该项目中，纽约市皇后学院的Jianbo Liu教授及其研究小组将研究生物分子（例如氨基酸和二肽）与称为Singlet Singlet Molecular Molecular Oxygen（^1 O2）的生物分子的反应。 在存在来自太阳的可见光/紫外线的情况下，正常氧分子在自然界中产生单重O2。 从化学反应动力学的角度来看，生物分子与单重O2的反应不仅有趣，而且是一个重要的话题，因为与衰老和疾病（例如白内障和某些皮肤癌）以及光学治疗以及对大气和海洋中生物学物种的光学化学治疗以及光学治疗。 Liu教授和他的团队将对生物分子与单链O2的反应进行系统研究，旨在实现对反应机制和反应动力学/动力学的分子水平的理解。 实验系统范围从在没有水的情况下在气相中的孤立生物分子，再到与少量水分子附着的气相水合生物分子到液态水中的生物分子。 所采用的实验技术包括引导离子梁散射和电喷雾电离质谱法。 由于用于产生单线O2的光敏方法通常会产生臭氧和其他不希望的物种，使结果变得复杂，因此Liu教授的实验室将采用一种化学技术来生成纯曲线O2，以实现与生物分子的反应。 实验工作将得到理论计算的补充，包括从头开始的电子结构计算和直接的动态轨迹模拟。刘的专业人士的研究计划将不仅培训CUNY的毕业生和高级本科生，而且还将通过参与Queensborough Bridge计划和Marc-U*Star Progamss，与Marc-U*Star Progamss Communital Collice in Concience in Concience in Concience Inscience and Marc-u*SATE学生参与高中学生。 此外，通过与CUNY前大学夏季研究计划的协调，当地高中的学生将在LIU实验室工作，其结果将转化为竞争性的科学公平研究项目。 该研究计划还融入了刘教授的正式课程教学中。 他将使用他的研究设备来开发新的实验（例如，离子轨迹的模拟，以及分子碰撞诱导的分子解离）在物理化学和仪器分析实验室中。