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相关概念视频

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

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

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...
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

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 slanted or...
NMR Spectrometers: Resolution and Error Correction01:14

NMR Spectrometers: Resolution and Error Correction

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...
Atomic Nuclei: Magnetic Resonance01:05

Atomic Nuclei: Magnetic Resonance

The number of nuclear spins aligned in the lower energy state is slightly greater than those in the higher energy state. In the presence of an external magnetic field, as the spins precess at the Larmor frequency, the excess population results in a net magnetization oriented along the z axis. When a pulse or a short burst of radio waves at the Larmor frequency is applied along the x axis, the coupling of frequencies causes resonance and flips the nuclear spins of the excess population from the...
¹H NMR: Complex Splitting01:13

¹H NMR: Complex Splitting

A proton M that is coupled to a proton X results in doublet signals for M. However, NMR-active nuclei can be simultaneously coupled to more than one nonequivalent nucleus. When M is coupled to a second proton A, such as in styrene oxide, each peak in the doublet is split into another doublet.
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied first.
Interpreting ¹H NMR Signal Splitting: The (n + 1) Rule01:10

Interpreting ¹H NMR Signal Splitting: The (n + 1) Rule

In the AX proton spin system, proton A can sense the two spin states of a coupled proton X, resulting in a doublet NMR signal with two peaks of equal (1:1) intensity. When proton A is coupled to two equivalent protons (AX2 spin system), the spin states of each X can be aligned with or against the external field, creating three possible scenarios. This results in a 1:2:1  triplet signal, where the central peak corresponds to the chemical shift of A and is twice as large or intense as the others.

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相关实验视频

Updated: Jul 10, 2026

Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex
10:52

Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex

Published on: July 27, 2022

通过模拟缩放方法绘制电子磁共振旋转标签形状的映射.

Mikolai I Fajer1, Hongzhi Li, Wei Yang

  • 1Institute of Molecular Biophysics, Florida State University, Tallahassee, Florida 32306, USA.

Journal of the American Chemical Society
|October 24, 2007
PubMed
概括

我们开发了一种新的模拟缩放方法,用于高效的蛋白质旋转标签模拟. 这种方法准确地预测了旋转标签的行为,并有助于解释蛋白质构成和动态的EPR测量.

科学领域:

  • 计算化学是一种计算化学.
  • 生物物理学的生物物理.
  • 分子建模分子建模

背景情况:

  • 模拟旋转标签行为对于理解蛋白质动态至关重要.
  • 准确的形状采样对于可靠的分子建模至关重要.

研究的目的:

  • 开发一种高效的计算方法来模拟附加在蛋白质骨干上的旋转标签行为.
  • 增强局部构造性采样,以提高分子动力学的准确性.
  • 通过实验数据验证该方法,并探索其在解释EPR测量的应用.

主要方法:

  • 开发了模拟缩放 (SS) 方法,将潜在缩放参数随机步行与混合蒙特卡洛框架内的分子动力学结合起来.
  • 确保该方法保留了热力学详细平衡,以便准确的相对自由能量计算.
  • 通过使用自旋标记T4溶酶的X射线晶体结构验证了该方法.

主要成果:

  • 这种SS方法可以有效地跨越形状之间的障碍,从而提高采样效率.
  • 旋转标签扭转角度的平均力 (PMF) 潜力在各种蛋白质环境 (表面,半埋,埋) 中是一致的.
  • 一个隐式溶剂模型显示出与显式溶剂处理的良好一致性,提供了计算效率.

结论:

更多相关视频

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
14:44

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR

Published on: December 16, 2013

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
14:55

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy

Published on: September 17, 2017

相关实验视频

Last Updated: Jul 10, 2026

Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex
10:52

Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex

Published on: July 27, 2022

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
14:44

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR

Published on: December 16, 2013

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
14:55

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy

Published on: September 17, 2017

  • 开发的SS方法准确地模拟了旋转标签的行为,并提供了对蛋白质构成和动态的洞察.
  • 该方法在各种蛋白质环境中有效,并支持对电子磁共振 (EPR) 数据的解释.
  • 隐式溶剂模型是旋转标签建模的计算可行的替代方案.