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関連する概念動画

Redox Equilibria: Overview01:23

Redox Equilibria: Overview

1.5K
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 Reactions01:24

Redox Reactions

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Oxidation-reduction or redox reactions involve the transfer of electrons from one molecule or atom to another. When an atom gains an electron, another atom must lose an electron, meaning oxidation and reduction must occur together. Since the redox occurs in pairs, the atom that gets oxidized is also called the reducing agent or reductant, and the atom that is reduced is also called the oxidizing agent or oxidant. A straightforward way to remember the definitions of oxidation and reduction is...
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Redox Reactions01:27

Redox Reactions

776
Redox reactions are vital biochemical processes that underpin energy metabolism in cells. These reactions involve the transfer of electrons between molecules, occurring in tandem as oxidation and reduction. Oxidation refers to the loss of electrons, while reduction denotes their gain. This coupling ensures the seamless flow of electrons through metabolic pathways. For example, in bacterial metabolism, glucose undergoes oxidation to carbon dioxide, while oxygen is simultaneously reduced to...
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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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Ladder Diagrams: Redox Equilibria01:30

Ladder Diagrams: Redox Equilibria

705
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+...
705
Redox Titration: Overview01:21

Redox Titration: Overview

4.8K
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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関連する実験動画

Updated: Dec 29, 2025

Author Spotlight: Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
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結合レドックスとpHプロセスを力場ベースのアプローチで探求する: 5つの異なるシステムへの応用

Vinícius Wilian D Cruzeiro1, Gustavo Troiano Feliciano2, Adrian E Roitberg1

  • 1Department of Chemistry , University of Florida , Gainesville , Florida 32611 , United States.

Journal of the American Chemical Society
|February 4, 2020
PubMed
まとめ

計算機による分子動力学シミュレーションにより, pH と redox の変化が同時に説明されます. この改良された方法は生物学的システムへの新しい洞察を提供し,実験的発見を効率的で GPU 加速された計算で補完します.

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Protein Film Infrared Electrochemistry Demonstrated for Study of H2 Oxidation by a [NiFe] Hydrogenase
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Monitoring the Reductive and Oxidative Half-Reactions of a Flavin-Dependent Monooxygenase using Stopped-Flow Spectrophotometry
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Monitoring the Reductive and Oxidative Half-Reactions of a Flavin-Dependent Monooxygenase using Stopped-Flow Spectrophotometry
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科学分野:

  • 生物化学と分子動力学
  • コンピュータ化学
  • バイオエネルギー

背景:

  • 生物学的システムは,結合された酸化還元とpHによるプロセスに依存しています.
  • プロトネーションとリドックス状態の正確なシミュレーションには,効率的な計算ツールが必要です.
  • 以前の研究では,定数pHとリドックスポテンシャル分子ダイナミクス (C ((pH,E) MD) とレプリカ交換を導入し,コンバージェンスを強化しました.

研究 の 目的:

  • 残留物のpHとリドックス活性を同時に測定するためのC ((pH,E) MD方法の改善.
  • 改良された方法論を様々な生物系に適用する.
  • 実験的および理論的研究を補完する計算上の洞察を提供すること.

主な方法:

  • 同時にpHとリドックス活性を実現する改良されたC ((pH,E) MDアプローチを開発した.
  • シミュレーションの収束を高めるために多次元レプリカ交換を採用した.
  • 完全にフォースフィールドベースの GPU 加速コンピューティングフレームワークを使用した.

主要な成果:

  • カップされたチロシン二ペプチド,マケットシステム (α3Y,ペプチドA),および2つのヘムを含むタンパク質 (サイトクロームc3) を研究した.
  • これらのシステムへの新しい洞察を提供するシミュレーション結果を生成しました.
  • GPU加速により高いコンピューティング性能を示した.

結論:

  • 強化されたC ((pH,E)) MD方法は,pHとリドックス活性が結合されたシステムを効果的にシミュレートします.
  • このアプローチは,実験的研究を支援し,指導するための貴重な計算データを提供します.
  • 複雑な分子ダイナミクスシミュレーションの効率的な実行を保証します.