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.

在这个由化学部化学结构、动力学与机理项目支持的项目中，纽约城市大学皇后学院刘剑波教授及其研究小组将研究氨基酸和二肽等生物分子的反应具有称为单线态分子氧 (^1 O2) 的活性氧。 单线态 O2 在自然界中是在太阳可见光/紫外线存在下由正常氧分子产生的。 生物分子与单线态 O2 的反应不仅从化学反应动力学的角度来看很有趣，而且由于与衰老和疾病（例如白内障和一些皮肤癌）以及光动力疗法等生物过程有关，因此也是一个重要的课题用于大气和海洋中生物物种的癌症和光化学转化。 刘教授及其团队将对生物分子与单线态O2的反应进行系统研究，旨在从分子水平上理解反应机理和反应动力学/动力学。 实验系统的范围从无水气相中的分离生物分子，到附着有一些水分子的气相水合生物分子，再到液态水中的生物分子。 所采用的实验技术包括引导离子束散射和电喷雾电离质谱法。 由于产生单线态O2的光敏方法经常会产生臭氧和其他不良物质，使结果变得复杂，刘教授的实验室将采用化学技术来产生纯单线态O2，用于与生物分子反应。 实验工作将得到理论计算的补充，包括从头算电子结构计算和直接动力学轨迹模拟。刘教授的研究项目不仅将培训纽约市立大学的研究生和高年级本科生，还将通过他参与的项目让高中生参与进来。 Queensborough Bridge 项目和 MARC-U*STAR 项目，吸引社区学院学生和少数族裔学生参与科学活动。 此外，与纽约市立大学预科暑期研究计划相协调，当地高中的学生将在刘实验室工作，他们的成果将转化为有竞争力的科学博览会研究项目。 该研究项目也融入了刘教授的正式课程教学中。 他将利用他的研究设备在物理化学和仪器分析实验室中开发新的实验（例如离子轨迹的模拟和碰撞引起的分子解离）。