Jove
Visualize
联系我们
JoVE
x logofacebook logolinkedin logoyoutube logo
关于 JoVE
概览领导团队博客JoVE 帮助中心
作者
出版流程编辑委员会范围与政策同行评审常见问题投稿
图书馆员
用户评价订阅访问资源图书馆顾问委员会常见问题
研究
JoVE JournalMethods CollectionsJoVE Encyclopedia of Experiments存档
教育
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab Manual教师资源中心教师网站
使用条款与条件
隐私政策
政策

相关概念视频

Introduction to Mechanisms of Enzyme Catalysis01:13

Introduction to Mechanisms of Enzyme Catalysis

11.2K
For many years, scientists thought that enzyme-substrate binding took place in a simple "lock-and-key" fashion. This model stated that the enzyme and substrate fit together perfectly in one instantaneous step. However, current research supports a more refined view scientists call induced fit. The induced-fit model expands upon the lock-and-key model by describing a more dynamic interaction between enzyme and substrate. As the enzyme and substrate come together, their interaction causes...
11.2K
Introduction to Mechanisms of Enzyme Catalysis01:13

Introduction to Mechanisms of Enzyme Catalysis

10.1K
10.1K
Introduction to Enzyme Kinetics01:19

Introduction to Enzyme Kinetics

35.6K
Enzyme kinetics studies the rates of biochemical reactions. Scientists monitor the reaction rates for a particular enzymatic reaction at various substrate concentrations. Additional trials with inhibitors or other molecules that affect the reaction rate may also be performed.
The experimenter can then plot the initial reaction rate or velocity (Vo) of a given trial against the substrate concentration ([S]) to obtain a graph of the reaction properties. For many enzymatic reactions involving a...
35.6K
Induced-fit Model01:13

Induced-fit Model

91.1K
Most chemical reactions in cells require enzymes—biological catalysts that speed up the reaction without being consumed or permanently changed. They reduce the activation energy needed to convert the reactants into products. Enzymes are proteins, that usually work by binding to a substrate—a reactant molecule that they act upon.
Enzymes exhibit substrate specificity, meaning that they can only bind to certain substrates. This is mainly determined by the shape and chemical...
91.1K
Enzyme Kinetics01:19

Enzyme Kinetics

105.4K
Enzymes speed up reactions by lowering the activation energy of the reactants. The speed at which the enzyme turns reactants into products is called the rate of reaction. Several factors impact the rate of reaction, including the number of available reactants. Enzyme kinetics is the study of how an enzyme changes the rate of a reaction.
Scientists typically study enzyme kinetics with a fixed amount of enzyme in the controlled environment of a test tube. When more reactant, or substrate, is...
105.4K
Enzymes and Activation Energy01:13

Enzymes and Activation Energy

7.5K
7.5K

您也可能阅读

相关文章

通过共同作者、期刊和引用图与本文相关的文章。

排序
Same author

Protonation and magnesium ions shape the transition state diversity of phosphoanhydride hydrolysis in water.

Nature communications·2026
Same author

Hydrogen-Bonding Changes Cause Differences in Imipenem Breakdown Activity in OXA-48 Variants.

Journal of chemical information and modeling·2026
Same author

Electric fields enhance Diels-Alderase catalysis in abyssomicin C biosynthesis.

Chemical communications (Cambridge, England)·2026
Same author

Electronic Properties of SO<sub>2</sub> in Aqueous Nanodroplets from Machine Learning Molecular Dynamics and Electron Propagator Theory.

The journal of physical chemistry. A·2025
Same author

Enhancing Electrostatic Embedding for ML/MM Free Energy Calculations.

Journal of chemical theory and computation·2025
Same author

Solvent Channels and Electric Fields Guide Proton Delivery to the Active Site of Heme Peroxidases.

Angewandte Chemie (International ed. in English)·2025
Same journal

Recent progress in catalytic asymmetric synthesis of triarylmethanes.

Chemical science·2026
Same journal

GFP chromophore photophysics: ultrafast dynamics and hot ground state cooling in the neutral form.

Chemical science·2026
Same journal

Large Stokes shift fluorophores from <i>meta</i>-substituted zwitterions.

Chemical science·2026
Same journal

<i>In situ</i> glycosylation-directed H-aggregation of Type I photosensitizers for synergistic biofilm eradication and promoting diabetic wound healing.

Chemical science·2026
Same journal

Substituent engineering of dynamic covalent bonds enables simultaneous enhancement of performance and recyclability.

Chemical science·2026
Same journal

Visible-light-enabled three-component carboamidation of alkenes with aryl thianthrenium salts.

Chemical science·2026
查看所有相关文章

相关实验视频

Updated: Mar 13, 2026

Modeling an Enzyme Active Site using Molecular Visualization Freeware
14:37

Modeling an Enzyme Active Site using Molecular Visualization Freeware

Published on: December 25, 2021

11.8K

模拟酶催化与静电嵌入机器学习潜力.

Valentin Gradisteanu1, Elliot W Chan2, Lester Hedges2,3

  • 1Departamento de Química Física, Universidad de Valencia 46100 Burjassot Spain kirill.zinovjev@uv.es.

Chemical science
|March 12, 2026
PubMed
概括
此摘要是机器生成的。

我们开发了一种使用机器学习潜力和静电嵌入的新计算方法,以高效准确地模拟酶反应. 这种方法可以精确查酶活性,克服昂贵的传统方法的局限性.

更多相关视频

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
05:37

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization

Published on: August 22, 2025

750
Efficient Sampling of Genetically Encoded Biosensor Design Space Enabled with a Design of Experiments and Automation Workflow
08:58

Efficient Sampling of Genetically Encoded Biosensor Design Space Enabled with a Design of Experiments and Automation Workflow

Published on: October 17, 2025

775

相关实验视频

Last Updated: Mar 13, 2026

Modeling an Enzyme Active Site using Molecular Visualization Freeware
14:37

Modeling an Enzyme Active Site using Molecular Visualization Freeware

Published on: December 25, 2021

11.8K
Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
05:37

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization

Published on: August 22, 2025

750
Efficient Sampling of Genetically Encoded Biosensor Design Space Enabled with a Design of Experiments and Automation Workflow
08:58

Efficient Sampling of Genetically Encoded Biosensor Design Space Enabled with a Design of Experiments and Automation Workflow

Published on: October 17, 2025

775

科学领域:

  • 计算化学计算化学
  • 生物化学 生物化学
  • 酶催化酶的催化作用

背景情况:

  • 多尺度量子力学/分子力学 (QM/MM) 方法是模拟酶反应的标准.
  • 由于精确方法的高计算成本,精确和高效地估计酶活性仍然是一个挑战.

研究的目的:

  • 开发和验证一种新的计算方法,以准确高效地模拟酶催化.
  • 为了证明将机器学习潜力 (MLP) 与静电机器学习嵌入 (EMLE) 用于酶模拟的有效性.

主要方法:

  • 在气相数据上训练有素的高效反应性MLP与使用EMLE的酶环境进行合.
  • 将EMLE方案应用于Diels-Alderase AbyU和可里斯酸盐转化为前酸盐.
  • 将EMLE预测与高级QM/MM参考计算进行比较.

主要成果:

  • 在EMLE方案准确地区分了Diels-Alderase AbyU在各种酶基质构造上的催化作用.
  • 一个特定于反应的EMLE模型准确地捕捉了里酸盐转化为前酸盐的酶催化效应,包括一个可偏化的过渡状态.
  • EMLE提供准确和高效的酶催化预测,与QM/MM计算一致,优于机械嵌入方法.

结论:

  • 通过将气相训练的MLP整合到ML/MM模拟中,EMLE方案提供了一种精确和高效的模拟酶催化方法.
  • 这种方法显著提高了对酶生物催化剂的计算活动选的可行性.
  • 在计算酶学和生物催化剂设计方面,EMLE代表了有益的进步.