第一个原则是模拟指小米的离子结合能力
Wei Cong Matthew Yong1, Apramita Devi2,3, Tsair-Fuh Lin3
1School of Food Science and Nutrition, University of Leeds, Leeds, UK.
NPJ science of food
|May 14, 2024
概括
指小米纤维结合了必需的矿物质,如和,但不是. 阿拉比诺基兰中的葡萄糖酸残留物是这种矿物质结合能力的关键,影响生物可用性.
科学领域:
- 营养科学 营养科学
- 计算化学计算化学
- 材料科学 材料科学 材料科学
背景情况:
- 指小米是一种富含食纤维 (阿拉比诺基兰) 和微量矿物质的气候适应性谷物谷物.
- 了解矿物与阿拉比诺西兰的相互作用对于其营养益处和生物可用性至关重要.
研究的目的:
- 为了研究 (K+), (Ca2+) 和 (Zn2+) 离子和阿拉比诺基兰结构之间的结合相互作用.
- 为了确定手指小米纤维的离子结合能力.
主要方法:
- 对三种阿拉比诺基兰结构变化的计算建模.
- 第一原则密度函数理论 (DFT) 计算以评估阴子结合能力.
主要成果:
- (Zn2+) 复合物与阿拉比诺基兰是不稳定的,并且在热力学上不利.
- (K+) 和 (Ca2+) 离子与阿拉比诺克西兰形成稳定的复合体.
- 葡萄糖酸残留物和固体效应被确定为稳定离子结合的关键.
结论:
- 小米纤维表现出选择性的离子结合,有利于Ca2+和K+而不是Zn2+.
- 阿拉比诺基兰的结构特征,特别是葡萄糖酸残留物,决定了它的离子储存能力.
- 这些发现为未来对矿物质生物可用性的实验验证和临床研究提供了基础.
更多相关视频
07:54Analysis of AtHIRD11 Intrinsic Disorder and Binding Towards Metal Ions by Capillary Gel Electrophoresis and Affinity Capillary Electrophoresis
Published on: August 22, 2018
6.0K
16:40T-wave Ion Mobility-mass Spectrometry: Basic Experimental Procedures for Protein Complex Analysis
Published on: July 31, 2010
24.6K
相关概念视频
The Equilibrium Binding Constant and Binding Strength
12.9K
The equilibrium binding constant (Kb) quantifies the strength of a protein-ligand interaction. Kb can be calculated as follows when the reaction is at equilibrium:
12.9K
Formation of Complex Ions
23.6K
A type of Lewis acid-base chemistry involves the formation of a complex ion (or a coordination complex) comprising a central atom, typically a transition metal cation, surrounded by ions or molecules called ligands. These ligands can be neutral molecules like H2O or NH3, or ions such as CN− or OH−. Often, the ligands act as Lewis bases, donating a pair of electrons to the central atom. These types of Lewis acid-base reactions are examples of a broad subdiscipline called coordination...
23.6K
Factors Affecting Activity Coefficient
790
The extended Debye-Hückel equation indicates that the activity coefficient of an ion in an aqueous solution at 25°C depends on three partially interdependent properties: the ionic strength of the solution, the charge of the ion, and the ion size.
The activity coefficient value for an ion is close to one when the solution has almost zero ionic strength, i.e., when the solution shows close to ideal behavior. As the ionic strength of the solution increases from 0 to 0.1 mol/L, a...
The activity coefficient value for an ion is close to one when the solution has almost zero ionic strength, i.e., when the solution shows close to ideal behavior. As the ionic strength of the solution increases from 0 to 0.1 mol/L, a...
790
Common Ion Effect
41.6K
Compared with pure water, the solubility of an ionic compound is less in aqueous solutions containing a common ion (one also produced by dissolution of the ionic compound). This is an example of a phenomenon known as the common ion effect, which is a consequence of the law of mass action that may be explained using Le Châtelier’s principle. Consider the dissolution of silver iodide:
41.6K
Ionic Strength: Overview
1.4K
The ionic strength of a solution is a quantitative way of expressing the total electrolyte concentration of a solution. This concept was first introduced in 1921 by two American physical chemists, Gilbert N. Lewis and Merle Randall, while describing the activity coefficient of strong electrolytes. During the calculation of ionic strength (I or μ), all the cations and anions are considered. However, the concentration (c) of an ion with a greater charge number (z) has a greater contribution...
1.4K
Ions as Acids and Bases
23.7K
Salts with Acidic Ions
Salts are ionic compounds composed of cations and anions, either of which may be capable of undergoing an acid or base ionization reaction with water. Aqueous salt solutions, therefore, may be acidic, basic, or neutral, depending on the relative acid-base strengths of the salt’s constituent ions. For example, dissolving the ammonium chloride in water results in its dissociation, as described by the equation:
Salts are ionic compounds composed of cations and anions, either of which may be capable of undergoing an acid or base ionization reaction with water. Aqueous salt solutions, therefore, may be acidic, basic, or neutral, depending on the relative acid-base strengths of the salt’s constituent ions. For example, dissolving the ammonium chloride in water results in its dissociation, as described by the equation:
23.7K
