Collaborative Research: Cooperative Processes at Surfaces: Ligand Binding at the Single Molecule Level

合作研究:表面合作过程:单分子水平的配体结合

基本信息

  • 批准号:
    2306316
  • 负责人:
  • 金额:
    $ 47万
  • 依托单位:
  • 依托单位国家:
    美国
  • 项目类别:
    Standard Grant
  • 财政年份:
    2023
  • 资助国家:
    美国
  • 起止时间:
    2023-06-01 至 2026-05-31
  • 项目状态:
    未结题

项目摘要

With support from the Chemical Structure, Dynamics, and Mechanisms-A (CSDM-A) Program in the Division of Chemistry, Ursula Mazur and Kerry Hipps of Washington State University and Bhaskar Chilukuri of Illinois State University are exploring cooperative binding events using highly sensitive imaging and computational methods. Chemical processes such as chemical reactivity and detection sensitivity depend on cooperativity. Studying these cooperative interactions requires both surface techniques that are capable of single molecule detection and computational tools for quantifying the degree of interactions. Drs. Chilukuri, Hipps, and Mazur and their students will investigate how single molecules interact with one reactive site and how that system impacts beyond other nearby domains using both experimental and computational methods. The interplay among intermolecular, intramolecular, and substrate-induced effects on chemical reaction cooperativity at surfaces will be studied and analyzed. High school, graduate, and undergraduate students will be mentored in research, and an undergraduate course in nanoscale physical chemistry will be developed.Scanning tunneling microscopy (STM) measurements reveal contributions of both inter- and intramolecular communications to cooperativity on the submolecular level while density functional theory (DFT) and molecular dynamics provide a mechanism for quantifying the role of the substrate, inter and intramolecular interactions, spatial effects, and spin-spin interactions in producing cooperativity in axial complexation. Real-time STM imaging will be used to monitor the reaction between molecules in solution and/or the gas phase and reactive sites on surface supported metal complexes containing two or more reactive sites. Reactivity will be monitored as a function of temperature, reactant concentration, solvation environment, and nature of the support for the metal complexes. Several approaches will be used to model the STM experiments, including the grand canonical ensemble to parameterize the energetics of binding for each distribution over the reactive sites and periodic DFT calculations to provide insight into how electronic distributions affect binding cooperativity at reactive sites. Molecular dynamics calculations will be employed to model solvent effects. By developing a comprehensive model of reaction cooperativity at surfaces, improved predictability of reactivity in surface chemistry, catalysis, and sensor development is envisioned.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.
在化学系化学结构、动力学和机制-A(CSDM-A)项目的支持下,华盛顿州立大学的Ursula Mazur和Kerry Hipps以及伊利诺伊州州立大学的Bhaskar Chilukuri正在利用高灵敏度的成像和计算方法探索合作结合事件。化学反应性和检测灵敏度等化学过程依赖于协同效应。研究这些合作的相互作用需要两个表面技术,能够单分子检测和计算工具,用于量化的相互作用的程度。Chilukuri,Hipps和Mazur博士及其学生将研究单个分子如何与一个反应位点相互作用,以及该系统如何使用实验和计算方法影响其他附近的域。将研究和分析分子间、分子内和基底诱导的表面化学反应协同效应之间的相互作用。高中生、研究生和本科生将接受研究指导,本科生将开设纳米物理化学课程。扫描隧道显微镜(STM)测量揭示了分子间和分子内通信对亚分子水平协同性的贡献,而密度泛函理论(DFT)和分子动力学提供了一种量化基底作用的机制,在轴向络合中产生协同性分子间和分子内相互作用、空间效应和自旋-自旋相互作用。实时STM成像将用于监测溶液和/或气相中的分子与含有两个或更多个反应位点的表面支撑金属络合物上的反应位点之间的反应。反应性将作为温度、反应物浓度、溶剂化环境和金属络合物载体性质的函数进行监测。几种方法将被用来模拟STM实验,包括巨正则系综参数化的能量结合的每个分布在反应位点和定期DFT计算提供洞察电子分布如何影响结合协同反应位点。将采用分子动力学计算来模拟溶剂效应。通过开发表面反应协同性的综合模型,可以提高表面化学、催化和传感器开发中反应性的可预测性。该奖项反映了NSF的法定使命,并通过使用基金会的知识价值和更广泛的影响审查标准进行评估,被认为值得支持。

项目成果

期刊论文数量(0)
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Ursula Mazur其他文献

Amorphous or nanocrystalline AlN thin films formed from AlN: H
  • DOI:
    10.1557/jmr.1994.1449
  • 发表时间:
    2011-03-03
  • 期刊:
  • 影响因子:
    2.900
  • 作者:
    Xiao-Dong Wang;K. W. Hipps;J. T. Dickinso;Ursula Mazur
  • 通讯作者:
    Ursula Mazur
Nanomechanical properties of ordered phthalocyanine Langmuir–Blodgett layers
  • DOI:
    10.1557/jmr.2004.0195
  • 发表时间:
    2004-05-01
  • 期刊:
  • 影响因子:
    2.900
  • 作者:
    Tammy Oshiro;Arnie Backstrom;Ann-Marie Cumberlidge;K. W. Hipps;Ursula Mazur;S. P. Pevovar;D. F. Bahr;Joanne Smieja
  • 通讯作者:
    Joanne Smieja

Ursula Mazur的其他文献

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{{ truncateString('Ursula Mazur', 18)}}的其他基金

Cooperative dynamics in ligand binding reactions at the solution/solid interface
溶液/固体界面配体结合反应的协同动力学
  • 批准号:
    1800070
  • 财政年份:
    2018
  • 资助金额:
    $ 47万
  • 项目类别:
    Standard Grant
Investigation of Structure and Electron Transport in Porphyrin and Phthalocyanine Nanostructures
卟啉和酞菁纳米结构的结构和电子传输研究
  • 批准号:
    1152951
  • 财政年份:
    2012
  • 资助金额:
    $ 47万
  • 项目类别:
    Standard Grant
STM and STS Studies of the Structures and Energetics of Axial Ligand Coordination to Metal Porphyrins at the Liquid-Solid Interface
液固界面金属卟啉轴向配体配位的结构和能量的 STM 和 STS 研究
  • 批准号:
    1112156
  • 财政年份:
    2011
  • 资助金额:
    $ 47万
  • 项目类别:
    Continuing Grant
Synthesis and Characterization of Thin Film Insulators: Application to Inelastic Electron Tunneling Spectroscopy
薄膜绝缘体的合成和表征:在非弹性电子隧道光谱中的应用
  • 批准号:
    8805612
  • 财政年份:
    1988
  • 资助金额:
    $ 47万
  • 项目类别:
    Continuing grant

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