BRIGE: Understanding Protein-Surface Interactions Through Multiscale Modeling: Application to Biofuel Cells

BRIGE:通过多尺度建模了解蛋白质-表面相互作用:在生物燃料电池中的应用

基本信息

  • 批准号:
    1032368
  • 负责人:
  • 金额:
    $ 17.49万
  • 依托单位:
  • 依托单位国家:
    美国
  • 项目类别:
    Standard Grant
  • 财政年份:
    2010
  • 资助国家:
    美国
  • 起止时间:
    2010-09-01 至 2013-08-31
  • 项目状态:
    已结题

项目摘要

This Broadening Participation Research Initiation Grants in Engineering (BRIGE) grant provides funding to perform a fundamental investigation of proteinsurface interactions relevant to biomedical devices such as implantable power sources. A main goal of the work is to understand the underlying molecular mechanisms that cause power loss and degraded efficiency in these devices. The research approach makes use of multiscale modeling and simulation, which permits exploration of large length and time scales while retaining required atomistic detail. The multiscale modeling approach will be developed using small model systems for which there is already detailed experimental characterization. Next, a comprehensive study will be performed using the enzyme glucose oxidase. The enzyme will be modeled on the surface of graphene, which is a key interaction in the function of these devices. The most energetically favorable conformation of the enzyme on the surface will be determined. In addition, the dynamics of the enzyme on the surface will be probed. Finally, several improvements to the system will be investigated in order to determine whether functional modifications to the enzyme can be used to engineer new surface interactions and possibly improve the overall efficiency of the system.If successful, a major outcome of this research will be a molecular-level understanding of the behavior of glucose oxidase when adsorbed onto model surfaces. This work will give a rational framework for future experimental design and help elucidate the underlying mechanisms that lead to short lifetimes and reduced efficiency in small power sources for implantable biomedical devices. In addition to direct applicability to problems in energy and biomedical devices completion of the work will have broader impact on many problems in modeling and simulation. The work will ultimately lead to the development of a systematic multiscale toolkit that could be applied to a large number of applications involving protein-surface interactions.
这扩大参与研究启动工程(BRIGE)赠款赠款提供资金,以执行相关的生物医学设备,如植入式电源的蛋白质表面相互作用的基础研究。这项工作的一个主要目标是了解导致这些器件功率损耗和效率降低的潜在分子机制。研究方法利用多尺度建模和仿真,它允许探索大的长度和时间尺度,同时保留所需的原子细节。多尺度建模方法将开发使用小模型系统,已经有详细的实验表征。接下来,将使用葡萄糖氧化酶进行综合研究。酶将在石墨烯表面上建模,这是这些设备功能中的关键相互作用。将确定酶在表面上的能量最有利的构象。此外,将探测表面上的酶的动力学。最后,几个改进的系统将进行调查,以确定是否可以使用的酶的功能性修饰工程师新的表面相互作用,并可能提高系统的整体效率。如果成功,这项研究的主要成果将是一个分子水平上的葡萄糖氧化酶吸附到模型表面的行为的理解。这项工作将为未来的实验设计提供一个合理的框架,并有助于阐明导致可植入生物医学设备的小电源寿命短和效率降低的潜在机制。除了直接适用于能源和生物医学设备的问题,完成这项工作将有更广泛的影响,在建模和仿真的许多问题。这项工作最终将导致开发一个系统的多尺度工具包,可应用于大量涉及蛋白质表面相互作用的应用。

项目成果

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Jim Pfaendtner其他文献

Elucidation of structure–reactivity relationships in hindered phenols via quantum chemistry and transition state theory
  • DOI:
    10.1016/j.ces.2006.12.080
  • 发表时间:
    2007-09-01
  • 期刊:
  • 影响因子:
  • 作者:
    Jim Pfaendtner;Linda J. Broadbelt
  • 通讯作者:
    Linda J. Broadbelt
Die Struktur des Silaffin-Peptids R5 aus Diatomeen in freistehenden zweidimensionalen Biosilikatwänden
Die Struktur des Silaffin-Peptids R5 aus Diatomeen in freistehenden zweiDimensionen Biosilikatwänden
  • DOI:
    10.1002/ange.201702707
  • 发表时间:
    2017
  • 期刊:
  • 影响因子:
    0
  • 作者:
    H. Lutz;Vance Jaeger;Lars Schmüser;Mischa Bonn;Jim Pfaendtner;Tobias Weidner
  • 通讯作者:
    Tobias Weidner
Estimation of vibrational spectra of Trp-cage protein from nonequilibrium metadynamics simulations
  • DOI:
    10.1016/j.bpj.2024.08.015
  • 发表时间:
    2024-10-15
  • 期刊:
  • 影响因子:
  • 作者:
    Sean A. Fischer;Steven J. Roeters;Heleen Meuzelaar;Sander Woutersen;Tobias Weidner;Jim Pfaendtner
  • 通讯作者:
    Jim Pfaendtner
Designing Superhydrophilic, Disordered Peptides to Improve the Stability and Efficacy of Protein Therapeutics
  • DOI:
    10.1016/j.bpj.2018.11.1014
  • 发表时间:
    2019-02-15
  • 期刊:
  • 影响因子:
  • 作者:
    Joshua Smith;Patrick McMullen;Zhefan Yuan;Shaoyi Jiang;Jim Pfaendtner
  • 通讯作者:
    Jim Pfaendtner
Simulation Reveals Fundamental Behavior of the Actin Filament and Arp2/3 Branch Junction
  • DOI:
    10.1016/j.bpj.2009.12.3013
  • 发表时间:
    2010-01-01
  • 期刊:
  • 影响因子:
  • 作者:
    Jim Pfaendtner;Gregory A. Voth
  • 通讯作者:
    Gregory A. Voth

Jim Pfaendtner的其他文献

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{{ truncateString('Jim Pfaendtner', 18)}}的其他基金

Collaborative Research: Mechanisms of Catalytic Enhancement of Immobilized Lipases by Tunable Polymer Materials
合作研究:可调高分子材料增强固定化脂肪酶的催化机制
  • 批准号:
    2103613
  • 财政年份:
    2021
  • 资助金额:
    $ 17.49万
  • 项目类别:
    Standard Grant
Collaborative Research: Experimental and computational methods to study chemical transformations of solid xylose into useful compounds
合作研究:研究固体木糖化学转化为有用化合物的实验和计算方法
  • 批准号:
    1703638
  • 财政年份:
    2017
  • 资助金额:
    $ 17.49万
  • 项目类别:
    Standard Grant
Combined molecular simulation and experimental study to discover, predict and control enzyme immobilization in polymeric nanoparticles
结合分子模拟和实验研究来发现、预测和控制聚合物纳米粒子中的酶固定
  • 批准号:
    1703438
  • 财政年份:
    2017
  • 资助金额:
    $ 17.49万
  • 项目类别:
    Standard Grant
NRT-DESE: Data Intensive Research Enabling Clean Technologies (DIRECT)
NRT-DESE:数据密集型研究支持清洁技术(直接)
  • 批准号:
    1633216
  • 财政年份:
    2016
  • 资助金额:
    $ 17.49万
  • 项目类别:
    Standard Grant
NSF-DFG: Combining Simulation and Spectroscopy to Determine the Structure and Dynamics of Adsorbed Proteins - Application to Biomass Conversion
NSF-DFG:结合模拟和光谱学来确定吸附蛋白质的结构和动力学 - 在生物质转化中的应用
  • 批准号:
    1264459
  • 财政年份:
    2013
  • 资助金额:
    $ 17.49万
  • 项目类别:
    Standard Grant
Catalyzing New International Collaborations: Integrating Multiscale Modeling With Protein-Surface Experiments
促进新的国际合作:将多尺度建模与蛋白质表面实验相结合
  • 批准号:
    1157509
  • 财政年份:
    2012
  • 资助金额:
    $ 17.49万
  • 项目类别:
    Standard Grant
CAREER: Computational Enzymology of Non-Aqueous Biocatalysis: Application to Biomass Pretreatment
职业:非水生物催化的计算酶学:在生物质预处理中的应用
  • 批准号:
    1150596
  • 财政年份:
    2012
  • 资助金额:
    $ 17.49万
  • 项目类别:
    Continuing Grant
EAGER: COLLABORATIVE RESEARCH: Pyrolysis of Cellulose Intermediate Liquids: Automated Mechanism Development and Experimental Characterization
EAGER:合作研究:纤维素中间液体的热解:自动化机制开发和实验表征
  • 批准号:
    1066026
  • 财政年份:
    2011
  • 资助金额:
    $ 17.49万
  • 项目类别:
    Standard Grant
PASI: Molecular-Based Multiscale Modeling and Simulation; Montevideo, Uruguay; September 1-14, 2012
PASI:基于分子的多尺度建模和模拟;
  • 批准号:
    1124480
  • 财政年份:
    2011
  • 资助金额:
    $ 17.49万
  • 项目类别:
    Standard Grant
International Research Fellowship Program: Biomass-Derived Fuels: Modeling and Simulation of Enzymatic Processes
国际研究奖学金计划:生物质衍生燃料:酶促过程的建模和模拟
  • 批准号:
    0700080
  • 财政年份:
    2007
  • 资助金额:
    $ 17.49万
  • 项目类别:
    Fellowship Award

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职业:通过 ABC1 非典型蛋白激酶了解质体球脂滴功能
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了解靶向蛋白质降解以设计优化的治疗策略
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