在酸表面的吸附是否会诱导的折叠? 从大规模B3LYP计算中获得的洞察力
Albert Rimola1, Massimiliano Aschi, Roberto Orlando
1Departament de Química, Universitat Autònoma de Barcelona, 08193 Bellaterra, Spain.
Journal of the American Chemical Society
|June 12, 2012
概括
在酸表面上的酸吸附会影响酸折叠. 特定的突变改变了偏好,P2在结合时有利于螺旋形成,而P1则更喜欢随机卷轴.
科学领域:
- 计算化学是一种计算化学.
- 材料科学是一种材料科学.
- 生物物理学的生物物理.
背景情况:
- 像酸 (HA) 这样的生物材料上的吸附对于理解生物材料-组织融合至关重要.
- 的形状稳定性会影响它们的生物功能和与表面的相互作用.
研究的目的:
- 为了研究酸 (HA) 表面吸附对设计的折叠的影响.
- 阐明特定氨基酸突变和表面相互作用在稳定形状中的作用.
主要方法:
- 使用B3LYP函数进行大规模周期量子力学计算.
- 在干燥和潮湿的HA (001) 和 (010) 表面上模拟吸附.
- 对相互作用能量的分析,包括静电和分散力,以及电荷转移.
主要成果:
- 在气相中,两个 (P1和P2) 都采用随机卷轴 (RC) 构造,螺旋 (H) 不太稳定.
- 在HA表面的吸附涉及通过C=O,NH2组和分散力进行相互作用.
- P1更喜欢RC形状的吸附,而P2更喜欢HA表面的H形状.
- 这两种的螺旋吸附诱导了质子转移和显著的电荷转移到HA表面.
结论:
- 表面吸附显著影响的折叠,稳定特定的形状.
- 氨基酸突变 (例如,具有两种突变的P2) 可以在吸附时指导折叠偏好.
- 在螺旋吸附过程中,质子和电荷转移突出了复杂的-表面相互作用.
相关概念视频
Molecular Chaperones and Protein Folding
19.9K
The native conformation of a protein is formed by interactions between the side chains of its constituent amino acids. When the amino acids cannot form these interactions, the protein cannot fold by itself and needs chaperones. Notably, chaperones do not relay any additional information required for the folding of polypeptides; the native conformation of a protein is determined solely by its amino acid sequence. Chaperones catalyze protein folding without being a part of the folded protein.
The...
The...
19.9K
Protein Folding
128.1K
Overview
128.1K
Protein Folding
11.6K
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...
11.6K
pH Scale
80.2K
Hydronium and hydroxide ions are present both in pure water and in all aqueous solutions, and their concentrations are inversely proportional as determined by the ion product of water (Kw). The concentrations of these ions in a solution are often critical determinants of the solution’s properties and the chemical behaviors of its other solutes. Two different solutions can differ in their hydronium or hydroxide ion concentrations by a million, billion, or even trillion times. A common means of...
80.2K
Peptide Bonds
83.4K
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...
83.4K
Analyte Adsorption and Distribution
2.8K
In certain chromatographic separations, solutes transfer between the mobile phase and the stationary phase via sorption, which typically refers to the process of adsorption. For many chromatographic systems, the sorption process often depends on the polarity of the compounds—an expression of the overall dipole moment within the molecule. During the separation process, there is competition between the solute and solvent for adsorption to the stationary phase. Highly polar compounds and...
2.8K


