COMPUTER SIMULATIONS OF ELECTRON TRANSFER PROTEINS

电子转移蛋白的计算机模拟

基本信息

  • 批准号:
    2183060
  • 负责人:
  • 金额:
    $ 8.89万
  • 依托单位:
  • 依托单位国家:
    美国
  • 项目类别:
  • 财政年份:
    1992
  • 资助国家:
    美国
  • 起止时间:
    1992-02-01 至 1997-01-31
  • 项目状态:
    已结题

项目摘要

Electron transport is the essential mechanism for energy flow in respiration and photosynthesis. The mechanisms for electron transfer by proteins are still the subject of much debate. The research proposed here is to study electron transfer proteins by computational techniques such as molecular dynamics simulations. In these methods, the motions of individual atoms in a protein are modeled. This research is aimed at simulations of iron-sulfur proteins, which are a class of electron transfer proteins which are well characterized experimentally but not by simulations. Most of the initial studies will focus on the rubredoxins, which have a single iron. Preliminary steps will involve simple studies of the structure and dynamics of rubredoxin via molecular dynamics simulations. The next step will be to study how the protein environment influences the iron-sulfur site. The magnitudes and fluctuations of the distances the electron must travel and the polarization field at the active site can be calculated from the simulation. Comparison with simulations of analogs of the active site in solution can provide insight into how the protein environment alters the transfer process from what it would be for a simple compound with the same iron-sulfur site. Also, simulations of homologous rubredoxins, for which there are x-ray structures, can be used to determine how specific amino acid changes can influence the transfer. The eventual goal will be to develop methods for studying the quantum mechanical phenomena of electron transfer. One study will involve using path integral simulations of the transfer electron in the environment of the protein. Another approach will be to consider electron transfer as a two-level system. In this case, an important quantity to calculate is the interaction energy between the protein environment and the electron density (in the wavefunction representation of the electron) in the oxidized and reduced states.
电子传递是能量流入的基本机制

项目成果

期刊论文数量(0)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)

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Toshiko Ichiye其他文献

Toshiko Ichiye的其他文献

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{{ truncateString('Toshiko Ichiye', 18)}}的其他基金

Computational Studies of the Molecular Basis of Natural and Acquired Resistance to Extremes in Microbes
微生物自然和后天极端抵抗力的分子基础的计算研究
  • 批准号:
    9267288
  • 财政年份:
    2017
  • 资助金额:
    $ 8.89万
  • 项目类别:
Computer Simulations of Electron Transfer Proteins
电子转移蛋白质的计算机模拟
  • 批准号:
    7932671
  • 财政年份:
    2009
  • 资助金额:
    $ 8.89万
  • 项目类别:
Computer Simulations of Electron Transfer Proteins
电子转移蛋白质的计算机模拟
  • 批准号:
    6824933
  • 财政年份:
    1992
  • 资助金额:
    $ 8.89万
  • 项目类别:
Computer Simulations of Electron Transfer Proteins
电子转移蛋白质的计算机模拟
  • 批准号:
    8204420
  • 财政年份:
    1992
  • 资助金额:
    $ 8.89万
  • 项目类别:
Computer Simulations of Electron Transfer Proteins
电子转移蛋白质的计算机模拟
  • 批准号:
    7488789
  • 财政年份:
    1992
  • 资助金额:
    $ 8.89万
  • 项目类别:
Computer Simulations of Electron Transfer Proteins
电子转移蛋白质的计算机模拟
  • 批准号:
    8008758
  • 财政年份:
    1992
  • 资助金额:
    $ 8.89万
  • 项目类别:
COMPUTER SIMULATIONS OF ELECTRON TRANSFER PROTEINS
电子转移蛋白的计算机模拟
  • 批准号:
    3468303
  • 财政年份:
    1992
  • 资助金额:
    $ 8.89万
  • 项目类别:
COMPUTER SIMULATIONS OF ELECTRON TRANSFER PROTEINS
电子转移蛋白的计算机模拟
  • 批准号:
    6018823
  • 财政年份:
    1992
  • 资助金额:
    $ 8.89万
  • 项目类别:
Computer Simulations of Electron Transfer Proteins
电子转移蛋白质的计算机模拟
  • 批准号:
    6794615
  • 财政年份:
    1992
  • 资助金额:
    $ 8.89万
  • 项目类别:
COMPUTER SIMULATIONS OF ELECTRON TRANSFER PROTEINS
电子转移蛋白的计算机模拟
  • 批准号:
    2183059
  • 财政年份:
    1992
  • 资助金额:
    $ 8.89万
  • 项目类别:
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