THEORETICAL STUDY OF H BOND ENERGIES IN FINITE BONDING CHAINS OF AMIDES
酰胺有限键链氢键能的理论研究
基本信息
- 批准号:6450699
- 负责人:
- 金额:$ 5.95万
- 依托单位:
- 依托单位国家:美国
- 项目类别:
- 财政年份:2001
- 资助国家:美国
- 起止时间:2001-04-01 至 2002-03-31
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
The major purpose of this project is to provide data on cooperative hydrogen bonding that can be used to improve theoretical approaches to protein folding. High level (post Hartree-Fock) calculations on a potential surface that includes the counterpoise correction for basis set superposition error will be performed. We shall consider finite aggregates of small amides (formamide) in various conformations, particularly those that are important in proteins (i.e. alpha-helices and beta-sheets). The data will be organized as a function of the number of amides in the H-binding chain and the six intermolecular parameters that define the interaction of each pair of adjacent formamides (one distance, two angles, and three dihedrals). Empirical functions will be fitted to the data with the goal of rapidly, and accurately, estimating the H-bonding interactions for different environments. Care will be taken to eliminate whichever parameters have little effect upon the H-bonding energies. The resulting empirical functions can be used to study the dynamics of protein folding.
该项目的主要目的是提供有关协同氢键的数据,可用于改进蛋白质折叠的理论方法。将在潜在表面上执行高级(Hartree-Fock 后)计算,其中包括基组叠加误差的地网校正。我们将考虑各种构象的小酰胺(甲酰胺)的有限聚集体,特别是那些在蛋白质中很重要的聚集体(即α螺旋和β折叠)。数据将根据 H 结合链中的酰胺数量和定义每对相邻甲酰胺相互作用(一个距离、两个角度和三个二面角)的六个分子间参数进行组织。经验函数将适合数据,目的是快速、准确地估计不同环境下的氢键相互作用。将注意消除对氢键能影响很小的参数。由此产生的经验函数可用于研究蛋白质折叠的动力学。
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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Joseph J Dannenberg其他文献
Joseph J Dannenberg的其他文献
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{{ truncateString('Joseph J Dannenberg', 18)}}的其他基金
THEORETICAL STUDY OF H BOND ENERGIES IN FINITE BONDING CHAINS OF AMIDES
酰胺有限键链氢键能的理论研究
- 批准号:
6580431 - 财政年份:2002
- 资助金额:
$ 5.95万 - 项目类别:
THEORETICAL STUDY OF H BOND ENERGIES IN FINITE BONDING CHAINS OF AMIDES
酰胺有限键链氢键能的理论研究
- 批准号:
6657583 - 财政年份:2002
- 资助金额:
$ 5.95万 - 项目类别:
THEORETICAL STUDY OF H BOND ENERGIES IN FINITE BONDING CHAINS OF AMIDES
酰胺有限键链氢键能的理论研究
- 批准号:
6584198 - 财政年份:2002
- 资助金额:
$ 5.95万 - 项目类别:
THEORETICAL STUDY OF H BOND ENERGIES IN FINITE BONDING CHAINS OF AMIDES
酰胺有限键链氢键能的理论研究
- 批准号:
6496739 - 财政年份:2001
- 资助金额:
$ 5.95万 - 项目类别:
THEORETICAL STUDY OF H BOND ENERGIES IN FINITE BONDING CHAINS OF AMIDES
酰胺有限键链氢键能的理论研究
- 批准号:
6478872 - 财政年份:2001
- 资助金额:
$ 5.95万 - 项目类别:
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