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
- 来源:
- 关键词:computer data analysis computer program /software computer simulation electrical potential electron density electron transport intermolecular interaction iron sulfur protein molecular dynamics molecular energy level oxidation reduction reaction protein structure function quantum chemistry rubredoxins solutions solvents
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: