被困在内部的氨基酸C100:一个计算研究
Satnam Singh1, Surajit Kayal2, Brijesh Kumar Mishra2
1Department of Physical Sciences, Sant Baba Bhag Singh University, Jalandhar, Punjab, 144030, India.
概括
C100富勒伦有效地封装了像甘氨酸,氨酸和氨酸这样的氨基酸,显示出有利的相互作用并稳定了它们的结构. 封装改变了振动模式,减少了二极点的时刻,影响了它们的电子特性.
科学领域:
- 计算化学的计算化学
- 材料科学 材料科学 材料科学
- 纳米技术纳米技术
背景情况:
- 富勒,特别是C100,正在探索它们作为纳米容器的潜力.
- 氨基酸是具有多样性特性的基本生物分子.
- 了解纳米级的宿主-客人相互作用对于开发新材料至关重要.
研究的目的:
- 研究使用C100富勒作为糖氨酸,氨酸和氨酸的纳米容器的可行性.
- 分析封装氨基酸的相互作用能量和结构稳定性.
- 检查封装对氨基酸振动模式,双极时刻和NMR化学转移的影响.
主要方法:
- 密度函数理论 (DFT) 使用B3LYP-D3函数.
- 第二阶的梅勒-普莱塞特扰动理论 (MP2).
- 基于域的局部对自然轨道合集群单双和扰动三倍 (DLPNO-CCSD(T)) 高精度计算方法.
主要成果:
- 计算的相互作用能量表明C100和氨基酸 (-47.8到-43.8 kcal/mol) 之间的宿主-客人相互作用是有利的.
- 封装稳定了氨基酸的结合体和非结合体对象.
- 振动分析显示运动受限 (蓝移) 但强化键 (OH-拉伸中的红移).
- 在封装后观察到的1H NMR化学转移中,双极时刻和下场转移的显著减少.
结论:
- C100富勒是小氨基酸的可行的纳米容器.
- 封装显著改变了甘氨酸,氨酸和氨酸的电子和振动特性.
- C100子有效屏蔽双极时刻,并影响分子动力学.
相关概念视频
01:24Protein Organization
9.0K
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....
9.0K
01:22Protein Folding
125.8K
Overview
125.8K
01:25Protein Folding
10.9K
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...
10.9K
01:49Conserved Binding Sites
5.0K
Many proteins’ biological role depends on their interactions with their ligands, small molecules that bind to specific locations on the protein known as ligand-binding sites. Ligand-binding sites are often conserved among homologous proteins as these sites are critical for protein function.
Binding sites are often located in large pockets, and if their location on a protein’s surface is unknown, it can be predicted using various approaches. The energetic method computationally...
Binding sites are often located in large pockets, and if their location on a protein’s surface is unknown, it can be predicted using various approaches. The energetic method computationally...
5.0K
03:42Amino acids
103.6K
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...
103.6K