溶解甘氨酸的分子内和水介导的陶托美化
Pengchao Zhang1,2, Axel Tosello Gardini2,3, Xuefei Xu1
1Center for Combustion Energy, Department of Energy and Power Engineering, and Key Laboratory for Thermal Science and Power Engineering of Ministry of Education, Tsinghua University, Beijing 100084, China.
Journal of chemical information and modeling
|April 15, 2024
概括
在水中研究甘氨酸的分离性揭示了中性和zwitterionic形式通过分子内和分子间的质子转移相互转换. 这些不同的途径,涉及离子对,显示可比的能量障碍,并对反应动态作出同等贡献.
科学领域:
- 计算化学计算化学
- 生物物理化学 生物物理化学
- 分子动力学分子动力学
背景情况:
- 陶托梅里斯和溶剂对分子动态的影响对研究提出了重大挑战.
- 了解像甘氨酸这样的氨基酸的动态行为在生物化学中至关重要.
研究的目的:
- 为了研究水溶液中的甘氨酸的分离体平衡.
- 描述在甘氨酸分离中对质子转移的机制和溶剂效应.
主要方法:
- 使用增强采样分子动力学模拟.
- 采用最先进的深度学习潜力,用于准确的分子建模.
- 分析了质子转移通路,包括分子内和分子间机制.
主要成果:
- 观察到中性和zwitterionic甘氨酸之间的一致性.
- 确定了分子内和分子间的质子转移途径.
- 通过接触阳离子-甘氨酸-或单独的阴离子-甘氨酸-氧化离子对进行特征性的分子间转移.
- 在已识别的路径中发现了可比的能量障碍.
结论:
- 无论是分子内和分子间的质子转移都对水中的甘氨酸分有着显著的,几乎同等的贡献.
- 这项研究提供了详细的洞察力,了解控制氨基酸在溶液中的动态过程.
相关概念视频
Regioselectivity and Stereochemistry of Acid-Catalyzed Hydration
8.4K
The rate of acid-catalyzed hydration of alkenes depends on the alkene's structure, as the presence of alkyl substituents at the double bond can significantly influence the rate.
8.4K
Alkynes to Aldehydes and Ketones: Acid-Catalyzed Hydration
8.4K
Introduction
Analogous to alkenes, alkynes also undergo acid-catalyzed hydration. While the addition of water to an alkene gives an alcohol, hydration of alkynes produces different products such as aldehydes and ketones.
Analogous to alkenes, alkynes also undergo acid-catalyzed hydration. While the addition of water to an alkene gives an alcohol, hydration of alkynes produces different products such as aldehydes and ketones.
8.4K
Keto–Enol Tautomerism: Mechanism
5.4K
The keto and enol forms are known as tautomers and they constantly interconvert (or tautomerize) between the two forms under acid or base catalyzed conditions. Both the reactions involve the same steps—protonation and deprotonation— although in the reverse order.
5.4K
Solvating Effects
7.5K
An understanding of the solvating effect helps rationalize the relation between solvation and acidity of the compound. In addition, this also explains the relative stability of conjugate bases for compounds with different pKa values. This lesson details, in-depth, the principle of solvating effects. The strength of an acid and the stability of its corresponding conjugate base are determined using pKa values. This observed relationship is a consequence of solvation, which is the interaction...
7.5K
Aldehydes and Ketones with Water: Hydrate Formation
3.1K
An oxygen-based nucleophile, like water, can undergo addition reactions with aldehydes and ketones. The reaction leads to the formation of hydrates, also referred to as 1,1-diols or geminal diols.
The formation of hydrates is a reversible reaction. Hydrate formation is influenced by steric and electronic factors accompanying the alkyl substituents on the carbonyl group: The rate of hydrate formation increases with a decrease in the number of alkyl groups attached to the carbonyl carbon. Hence,...
The formation of hydrates is a reversible reaction. Hydrate formation is influenced by steric and electronic factors accompanying the alkyl substituents on the carbonyl group: The rate of hydrate formation increases with a decrease in the number of alkyl groups attached to the carbonyl carbon. Hence,...
3.1K
Intramolecular Aldol Reaction
2.1K
Intramolecular aldol reaction occurs in dicarbonyl compounds such as dialdehydes, diketones, and keto-aldehydes. The dicarbonyl compounds possess more than one nucleophilic ⍺ carbon for the base to deprotonate and form the enolates. For example, in symmetrical diketones, there are four ⍺ carbons. Hence, four types of enolates are possible when treated with a base. However, since the molecule is symmetrical, the enolates formed on either side of one carbonyl group are equivalent to those...
2.1K


