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A Protocol for Computer-Based Protein Structure and Function Prediction
Published on: November 3, 2011
对β-sheet模型的理论研究:键网络的形成是否具有合作性?
1Department of Chemistry, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon, Hong Kong, China.
Journal of the American Chemical Society
|February 21, 2002
概括
聚聚甘氨酸β片形成没有显示在平行方向的合作性. 垂直合作性取决于链条长度,在键链中可以看到显著的效应,但不能在β-sheet网络中看到.
科学领域:
- 计算化学是一种计算化学.
- 生物物理学的生物物理.
- 聚合物科学 聚合物科学
背景情况:
- β-片是重要的蛋白质二次结构.
- 了解控制β片形成的因素是蛋白质折叠的关键.
- 聚聚甘氨酸作为研究β-sheet特性的一个基本模型.
研究的目的:
- 从理论上研究聚甘氨酸β片形成中的能对合作性的贡献.
- 分析并行和反并行β-sheet安排中的合作性.
- 为了确定残留量和溶剂对合作性的影响.
主要方法:
- 使用重复单元方法进行理论研究.
- 在真空中对beta-sheet形成的力贡献的分析.
- 对SCIPCM溶剂模型的应用.
主要成果:
- 对于平行或反平行多聚甘氨酸β片,并没有观察到平行方向的合作性.
- 垂直合作性取决于β链内的残留量 (m).
- 乙胺键链 (m=0) 具有很大的合作性,而β-sheet网络 (m>0) 的合作性较低.
- 在SCIPCM溶剂模型计算中,键链中的合作性显著下降.
结论:
- 在聚甘氨酸β片形成中的合作性主要是由远程静电相互作用驱动的.
- 共振效应并不是对合作的主要贡献者.
- 其余数显著调节合作性,键链与β-sheet网络的行为不同.
相关概念视频
Protein Folding
Overview
Noncovalent Attractions in Biomolecules
Noncovalent attractions are associations within and between molecules that influence the shape and structural stability of complexes. These interactions differ from covalent bonding in that they do not involve sharing of electrons.
Four types of noncovalent interactions are hydrogen bonds, van der Waals forces, ionic bonds, and hydrophobic interactions.
Hydrogen bonding results from the electrostatic attraction of a hydrogen atom covalently bonded to a strong-electronegative atom like oxygen,...
Four types of noncovalent interactions are hydrogen bonds, van der Waals forces, ionic bonds, and hydrophobic interactions.
Hydrogen bonding results from the electrostatic attraction of a hydrogen atom covalently bonded to a strong-electronegative atom like oxygen,...
Protein Networks
An organism can have thousands of different proteins, and these proteins must cooperate to ensure the health of an organism. Proteins bind to other proteins and form complexes to carry out their functions. Many proteins interact with multiple other proteins creating a complex network of protein interactions.
These interactions can be represented through maps depicting protein-protein interaction networks, represented as nodes and edges. Nodes are circles that are representative of a protein,...
These interactions can be represented through maps depicting protein-protein interaction networks, represented as nodes and edges. Nodes are circles that are representative of a protein,...
Protein Folding
Proteins are chains of amino acids linked together by peptide bonds. Upon synthesis, a protein folds into a three-dimensional conformation, critical to its biological function. Interactions between its constituent amino acids guide protein folding, and hence the protein structure is primarily dependent on its amino acid sequence.
Protein Structure Is Critical to Its Biological Function
Proteins perform a wide range of biological functions such as catalyzing chemical reactions, providing...
Protein Structure Is Critical to Its Biological Function
Proteins perform a wide range of biological functions such as catalyzing chemical reactions, providing...
Protein Networks
An organism can have thousands of different proteins, and these proteins must cooperate to ensure the health of an organism. Proteins bind to other proteins and form complexes to carry out their functions. Many proteins interact with multiple other proteins creating a complex network of protein interactions.
These interactions can be represented through maps depicting protein-protein interaction networks, represented as nodes and edges. Nodes are circles that are representative of a protein,...
These interactions can be represented through maps depicting protein-protein interaction networks, represented as nodes and edges. Nodes are circles that are representative of a protein,...
Noncovalent Attractions in Biomolecules
Noncovalent attractions are associations within and between molecules that influence the shape and structural stability of complexes. These interactions differ from covalent bonding in that they do not involve sharing of electrons.
Four types of noncovalent interactions are hydrogen bonds, van der Waals forces, ionic bonds, and hydrophobic interactions.
Hydrogen bonding results from the electrostatic attraction of a hydrogen atom covalently bonded to a strong-electronegative atom like oxygen,...
Four types of noncovalent interactions are hydrogen bonds, van der Waals forces, ionic bonds, and hydrophobic interactions.
Hydrogen bonding results from the electrostatic attraction of a hydrogen atom covalently bonded to a strong-electronegative atom like oxygen,...

