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

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution00:52

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

918
At room temperature, the chair conformer of cyclohexane undergoes rapid ring flipping between two equivalent chair conformers at a rate of approximately 105 times per second. These two chair conformers are in equilibrium. The rapid ring flipping results in the interconversion of the axial proton to an equatorial proton and an equatorial to the axial proton. Such interconversions are too rapid and cannot be detected on the NMR timescale. Hence, the NMR spectrometer cannot distinguish between the...
918

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

Microsecond-scale observation of phase transition and diffusion in 5CB liquid crystal at the molecular level.

The Journal of chemical physics·2025
Same author

Dynamical properties of hydrogen fluid at high pressures.

The Journal of chemical physics·2025
查看所有相关文章

相关实验视频

Updated: Sep 14, 2025

Deciphering the Structural Effects of Activating EGFR Somatic Mutations with Molecular Dynamics Simulation
15:05

Deciphering the Structural Effects of Activating EGFR Somatic Mutations with Molecular Dynamics Simulation

Published on: May 20, 2020

8.8K

通过分子动力学方法在水溶液中微秒级的糖糖构造动力学.

Vladimir I Deshchenya1,2, Kirill M Gerke1,3, Nikolay D Kondratyuk1,2,4

  • 1Center for Computational Physics, Moscow Institute of Physics and Technology (National Research University), Institutskiy Pereulok 9, Dolgoprudny 141701, Moscow Oblast, Russia.

The Journal of chemical physics
|July 22, 2025
PubMed
概括

分子动力学模拟显示了水溶液中糖糖的结构动力学. 特定的力场影响了1C4葡萄皮酸环形状,稳定了糖结构.

更多相关视频

Unraveling Entropic Rate Acceleration Induced by Solvent Dynamics in Membrane Enzymes
09:42

Unraveling Entropic Rate Acceleration Induced by Solvent Dynamics in Membrane Enzymes

Published on: January 16, 2016

9.1K
Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion
09:17

Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion

Published on: March 1, 2022

3.3K

相关实验视频

Last Updated: Sep 14, 2025

Deciphering the Structural Effects of Activating EGFR Somatic Mutations with Molecular Dynamics Simulation
15:05

Deciphering the Structural Effects of Activating EGFR Somatic Mutations with Molecular Dynamics Simulation

Published on: May 20, 2020

8.8K
Unraveling Entropic Rate Acceleration Induced by Solvent Dynamics in Membrane Enzymes
09:42

Unraveling Entropic Rate Acceleration Induced by Solvent Dynamics in Membrane Enzymes

Published on: January 16, 2016

9.1K
Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion
09:17

Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion

Published on: March 1, 2022

3.3K

科学领域:

  • 计算化学的计算化学
  • 生物物理学的生物物理.
  • 碳水化合物化学 碳水化合物化学

背景情况:

  • 分子动力学 (MD) 模拟对于预测分子构造至关重要.
  • 以前的MD研究经常使用稀释溶液和短轨迹,限制了对复杂动态的洞察力.
  • 了解糖在水溶液中的构造性行为对于各种化学和生物过程至关重要.

研究的目的:

  • 为了研究水溶液中的糖糖的结构动力学.
  • 探索不同力场对糖糖构成的影响.
  • 分析葡萄糖酸结合合体,它们的寿命,以及葡萄糖和果糖环的环.

主要方法:

  • 微秒级分子动力学 (MD) 模拟水溶液中的糖糖.
  • 使用了OPLS-AA/1.14*CM1A-LBCC,OPLS-AA/1.14*CM1A和GLYCAM06的力场进行比较分析.
  • 专注于分析甘氨酸链接对应物,环,并将模拟结果与实验数据进行比较.

主要成果:

  • 发现1C4葡萄糖环形态稳定了糖形态,特别是与GLYCAM06和OPLS-AA/1.14*CM1A力场.
  • 分析包括甘氨酸结合合体,它们的寿命,以及葡萄糖/果糖环.
  • 模拟结果与实验核磁共振 (NMR) J-合常数和超声波谱进行了验证.

结论:

  • 选择的力场显著影响到糖糖的形状动态的模拟.
  • 1C4形状在稳定溶液中的特定糖糖结构中起着关键作用.
  • 经过实验验证的MD模拟,提供了对溶液中碳水化合物的行为有力的洞察.