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

NMR Spectrometers: Resolution and Error Correction01:14

NMR Spectrometers: Resolution and Error Correction

740
When magnetic nuclei in a sample achieve resonance and undergo relaxation, the signal detected in NMR is an approximately exponential free induction decay. Fourier transform of an exponential decay yields a Lorentzian peak in the frequency domain. Lorentzian peaks in an NMR spectrum are defined by their amplitude, full width at half maximum, and position, where the peak width is governed by the spin-spin relaxation time alone. In real experiments, however, the applied magnetic field is rendered...
740
Atomic Nuclei: Types of Nuclear Relaxation01:28

Atomic Nuclei: Types of Nuclear Relaxation

334
Nuclear relaxation restores the equilibrium population imbalance and can occur via spin–lattice or spin–spin mechanisms, which are first-order exponential decay processes.
In spin–lattice or longitudinal relaxation, the excited spins exchange energy with the surrounding lattice as they return to the lower energy level. Among several mechanisms that contribute to spin–lattice relaxation, magnetic dipolar interactions are significant. Here, the excited nucleus transfers...
334
¹H NMR of Conformationally Flexible Molecules: Temporal Resolution00:52

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

888
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...
888
¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR01:15

¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR

1.1K
The axial and equatorial protons in cyclohexane can be distinguished by performing a variable-temperature NMR experiment. In this process, except for one proton, the remaining eleven protons are replaced by deuterium. The deuterium substitution avoids the possible peak splitting caused by the spin-spin coupling between the adjacent protons. The remaining proton flips between the axial and equatorial positions.
1.1K
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

1.1K
Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are...
1.1K
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration01:16

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

1.4K
A covalently bonded heteronuclear diatomic molecule can be modeled as two vibrating masses connected by a spring. The vibrational frequency of the bond can be expressed using an equation derived from Hooke's law, which describes how the force applied to stretch or compress a spring is proportional to the displacement of the spring. In this case, the atoms behave like masses, and the bond acts like a spring.
According to Hooke's law, the vibrational frequency is directly proportional to...
1.4K

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

Proteome-scale quantification of the interactions driving condensate formation of intrinsically disordered proteins.

Nature communications·2026
Same author

Integrated NMR/MD investigation reveals differences after reweighting in conformational ensembles of GAAG and GCAA tetraloops.

RNA (New York, N.Y.)·2026
Same author

Effects of residue substitutions on the cellular abundance of proteins.

eLife·2026
Same author

StruCloze: A Unified Framework for Backmapping and Inpainting Biomolecule Structures.

Journal of chemical theory and computation·2026
Same author

A Stickiness Scale for Disordered Proteins.

The journal of physical chemistry. B·2026
Same author

Transient tertiary structure in intrinsically disordered proteins revealed by multithermal enhanced sampling.

Nature communications·2026

相关实验视频

Updated: Jul 27, 2025

Author Spotlight: Exploring Intrinsically Disordered Protein Dynamics Through NMR Relaxation Experiments
09:25

Author Spotlight: Exploring Intrinsically Disordered Protein Dynamics Through NMR Relaxation Experiments

Published on: November 1, 2024

2.0K

将力场参数与NMR放松数据相匹配

Felix Kümmerer1, Simone Orioli1,2, Kresten Lindorff-Larsen1

  • 1Structural Biology and NMR Laboratory, Linderstrøm-Lang Centre for Protein Science, Department of Biology, University of Copenhagen, Ole Maaløes Vej 5, DK-2200 Copenhagen N, Denmark.

Journal of chemical theory and computation
|June 5, 2023
PubMed
概括

用NMR放松数据优化蛋白质力场可以改善模拟. 修改的参数增强了与实验数据的一致性,并更好地代表了溶液中的蛋白质动态.

科学领域:

  • 计算化学和生物物理学
  • 结构生物学是结构生物学.
  • 核磁共振 (NMR) 光谱学 核磁共振 (NMR) 光谱学

背景情况:

  • 准确的分子动力学 (MD) 模拟对于理解蛋白质动力学至关重要.
  • 强力场参数显著影响MD模拟的准确性.
  • 核磁共振放松实验提供了对分子运动敏感的时间依赖数据.

研究的目的:

  • 开发和验证一种利用NMR放松数据优化蛋白质力场参数的方法.
  • 为了提高MD模拟蛋白质动态的准确性.
  • 为了使模拟结果和实验NMR数据之间的比较更直接.

主要方法:

  • 扫描二面角潜在能量术语用于蛋白质中甲基旋转.
  • 从使用修改力场的MD模拟中计算NMR放松率.
  • 将模拟速率与T4溶酶的实验松放松测量进行比较.
  • 使用CI2和ubiquitin的模拟来验证优化的力场.

主要成果:

  • 对Cγ甲基组参数的轻微调整显著改善了与实验NMR放松数据的一致性.
  • 优化的力场证明了训练蛋白 (T4溶酶) 和验证蛋白 (CI2,ubiquitin) 的准确性得到改善.

更多相关视频

15N CPMG Relaxation Dispersion for the Investigation of Protein Conformational Dynamics on the µs-ms Timescale
08:09

15N CPMG Relaxation Dispersion for the Investigation of Protein Conformational Dynamics on the µs-ms Timescale

Published on: April 19, 2021

5.3K
Measuring the Spin-Lattice Relaxation Magnetic Field Dependence of Hyperpolarized [1-13C]pyruvate
11:57

Measuring the Spin-Lattice Relaxation Magnetic Field Dependence of Hyperpolarized [1-13C]pyruvate

Published on: September 13, 2019

6.6K

相关实验视频

Last Updated: Jul 27, 2025

Author Spotlight: Exploring Intrinsically Disordered Protein Dynamics Through NMR Relaxation Experiments
09:25

Author Spotlight: Exploring Intrinsically Disordered Protein Dynamics Through NMR Relaxation Experiments

Published on: November 1, 2024

2.0K
15N CPMG Relaxation Dispersion for the Investigation of Protein Conformational Dynamics on the µs-ms Timescale
08:09

15N CPMG Relaxation Dispersion for the Investigation of Protein Conformational Dynamics on the µs-ms Timescale

Published on: April 19, 2021

5.3K
Measuring the Spin-Lattice Relaxation Magnetic Field Dependence of Hyperpolarized [1-13C]pyruvate
11:57

Measuring the Spin-Lattice Relaxation Magnetic Field Dependence of Hyperpolarized [1-13C]pyruvate

Published on: September 13, 2019

6.6K
  • 增强的力场参数促进了MD轨迹的后期重权更有效.
  • 结论:

    • 优化的力场使得MD模拟和侧链NMR放松数据之间的比较更加直接.
    • 精细的力场允许构建更准确的组合,代表溶液中的蛋白质动态.
    • 这种方法增强了结构生物学中的计算方法的预测能力.