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相关概念视频

Redox Equilibria: Overview01:23

Redox Equilibria: Overview

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A reduction-oxidation reaction is commonly called a redox reaction. In a redox reaction, electrons are transferred from one species to another rather than being shared between or among atoms. The reducing agent or reductant is the species that loses electrons and gets oxidized in the process. The species that gains electrons and gets reduced in the process is the oxidizing agent or oxidant. Redox reactions are represented as two separate equations called half-reactions, where one equation...
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Redox Titration: Overview01:21

Redox Titration: Overview

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Redox titration is a chemical analysis technique used to determine the concentration of an unknown substance by measuring the electron transfer in a redox (reduction-oxidation) reaction. The process involves gradually adding a titrant with a known concentration of an oxidizing or reducing agent, to the analyte, the solution with an unknown concentration, until reaching the endpoint, which indicates the completion of the reaction between the two substances. Ensuring the analyte is in a single...
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Ladder Diagrams: Redox Equilibria01:30

Ladder Diagrams: Redox Equilibria

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Ladder diagrams are useful tools for understanding redox equilibrium reactions, especially the effects of concentration changes on the electrochemical potential of the reaction. The vertical axis in the redox ladder diagrams represents the electrochemical potential, E. The area of predominance is demarcated using the Nernst equation.
Consider the Fe3+/Fe2+ half-reaction, which has a standard-state potential of +0.771 V. At potentials more positive than +0.771 V, Fe3+ predominates, whereas Fe2+...
531
Redox Titration: Other Oxidizing and Reducing Agents01:26

Redox Titration: Other Oxidizing and Reducing Agents

400
Besides iodine, other oxidizing or reducing agents can serve as titrants in redox titrations. Common oxidizing titrants include KMnO4, cerium(IV), and K2Cr2O7. The choice of oxidizing titrants depends on factors like stability, cost, analyte strength, and reaction rate between the analyte and titrant. KMnO4 is a strong oxidizing titrant that reduces from Mn(VII) to Mn(II) in a highly acidic solution, simultaneously oxidizing the analyte to a higher oxidation state. In this case, KMnO4 acts as a...
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Balancing Redox Equations02:58

Balancing Redox Equations

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Electrochemistry is the science involved in the interconversion of electrical and chemical reactions. Such reactions are called reduction-oxidation, or redox reactions. These important reactions are defined by changes in oxidation states for one or more reactant elements and include a subset of reactions involving the transfer of electrons between reactant species. Electrochemistry as a field has evolved to yield sufficient insights on the fundamental principles of redox chemistry and multiple...
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Oxidation-Reduction Reactions03:11

Oxidation-Reduction Reactions

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Oxidation–Reduction Reactions
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相关实验视频

Updated: Sep 15, 2025

EPR Monitored Redox Titration of the Cofactors of Saccharomyces cerevisiae Nar1
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符合性采样对使用线性响应方法计算回氧特性的影响.

Suman Maity1, Ronit Sarangi1, Atanu Acharya1,2

  • 1Department of Chemistry, Syracuse University, Syracuse, New York 13244, United States.

The journal of physical chemistry. B
|July 14, 2025
PubMed
概括

使用分子力学 (MM) 和量子力学/分子力学 (QM/MM) 模拟来计算小分子的氧化还原特性,发现了显著的差异. 经过校正后,MM采样可能为QM/MM提供一个计算效率高的替代方案,用于氧化还原潜力的计算.

科学领域:

  • 计算化学计算化学
  • 生物物理化学 生物物理化学
  • 量子化学 是一个量子化学.

背景情况:

  • 氧化还原过程是化学和生化反应的基础.
  • 线性响应近似 (LRA) 是计算氧化还原自由能变化的常用方法.
  • 准确的LRA需要平衡计算成本与精确的构造和能量差距采样.

研究的目的:

  • 评估不同形态采样策略对氧化还原性计算的影响.
  • 为了比较分子力学 (MM) 和混合量子力学/分子力学 (QM/MM) 模拟用于氧化还原电位的确定.
  • 评估QM/MM模拟中QM区域大小对氧化还原行为的影响.

主要方法:

  • 使用MM和QM/MM模拟对水溶液中的小,生物学相关的氧化还原活性分子进行符合性采样.
  • 计算一电子氧化自由能量和潜力.
  • 在QM/MM模拟中,量子力学 (QM) 区域大小的系统变化.

主要成果:

  • 在QM/MM和MM采样方法之间观察到氧化和氧化潜力的自由能量差异约为0.2-0.4V.
  • 采样策略的选择 (MM与QM/MM) 显著影响计算的氧化还原特性.
  • QM/MM能量差距采样变化对整体氧化还原行为产生了影响.

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Resin-Assisted Capture Coupled with Isobaric Tandem Mass Tag Labeling for Multiplexed Quantification of Protein Thiol Oxidation
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Resin-Assisted Capture Coupled with Isobaric Tandem Mass Tag Labeling for Multiplexed Quantification of Protein Thiol Oxidation

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Defining Hsp33's Redox-regulated Chaperone Activity and Mapping Conformational Changes on Hsp33 Using Hydrogen-deuterium Exchange Mass Spectrometry
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Defining Hsp33's Redox-regulated Chaperone Activity and Mapping Conformational Changes on Hsp33 Using Hydrogen-deuterium Exchange Mass Spectrometry

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结论:

  • 在计算上更便宜的MM采样可能足以计算小分子的氧化还原特性.
  • 在使用MM采样时,建议使用系统特定的校正因子来准确预测氧化还原潜力.
  • 这一发现表明了研究氧化还原活性分子的更有效的计算方法.