在奥斯莫利特溶液中的体构造偏好:转移dekaalanine的自由能量
Hironori Kokubo1, Char Y Hu, B Montgomery Pettitt
1Department of Chemistry, University of Houston, Houston, Texas 77204-5003, United States.
Journal of the American Chemical Society
|January 22, 2011
概括
三甲基胺N氧化物 (TMAO) 通过不利的静电相互作用保护蛋白质的稳定性,而尿素通过范德瓦尔斯的吸引力使蛋白质变质. 它们的综合作用在混合溶液中被模拟.
科学领域:
- 生物化学 生物化学
- 化学物理 化学物理
- 计算生物学 计算生物学
背景情况:
- 蛋白质的稳定性对于生物功能至关重要.
- 尿素和TMAO等奥斯莫利特调节蛋白质的稳定性.
- 了解解酶的机制是蛋白质折叠研究的关键.
研究的目的:
- 研究尿素和TMAO在蛋白质稳定中的不同作用.
- 在二进制和混合解决方案中分析它们的相互作用.
- 阐明蛋白质变质和保护的分子机制.
主要方法:
- 一个decaalanine型的分子动力学模拟.
- 溶解自由能量的计算.
- 范德瓦尔斯和静电相互作用的组件分析.
主要成果:
- 尿素变质是由范德瓦尔斯吸引力驱动的.
- 保护TMAO涉及不利的静电相互作用.
- 混合溶液没有破坏-解质相关性或水键.
结论:
- 不同的机制控制尿素和TMAO对蛋白质稳定性的影响.
- 静电力和范德瓦尔斯力起着不同的作用.
- 氨酸的保护作用主要是静电效应,而尿素的变质作用主要是范德瓦尔斯效应.
相关概念视频
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 Folding
Overview
Protein Organization
Overview
Protein Organization
Proteins are polymers of amino acid residues. They are versatile and responsible for different cellular functions, including DNA replication, molecular transport, catalysis, and structural support. Proteins have a hierarchical structure comprising at least three levels of organization: primary, secondary, and tertiary structure. Some large proteins have a quaternary structure where individual protein subunits are linked together.
The primary structure of a protein is its amino acid sequence.
The primary structure of a protein is its amino acid sequence.
Peptide Bonds
A peptide bond covalently attaches amino acids through a dehydration reaction. One amino acid's carboxyl group and another amino acid's amino group combine, releasing a water molecule. The resulting bond is the peptide bond. The products that such linkages form are peptides. As more amino acids join this growing chain, the resulting chain is a polypeptide. Each polypeptide has a free amino group at one end. This end has the N-terminal, or the amino-terminal, and the other end has a free...
Amino acids
Amino acids are the monomers that comprise proteins. Each amino acid has the same fundamental structure, which consists of a central carbon atom, or the alpha (α) carbon, bonded to an amino group (NH2), a carboxyl group (COOH), and to a hydrogen atom. Every amino acid also has another atom or group of atoms bonded to the central atom known as the R group. There are 20 common amino acids present in proteins, each with a different R group. Variation in the amino acid sequence is responsible for...


