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相关概念视频

¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)01:20

¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)

When proton-coupled carbon-13 spectra are simplified by a broadband proton decoupling technique, structural information about the coupled protons is lost. Distortionless enhancement by polarization transfer (DEPT) is a technique that provides information on the number of hydrogens attached to each carbon in a molecule. While the DEPT experiment utilizes complex pulse sequences, the pulse delay and flip angle are specifically manipulated. The resulting signals have different phases depending on...
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...
Applications Of NMR In Biology01:25

Applications Of NMR In Biology

Nuclear magnetic resonance (NMR) spectroscopy is a very valuable analytical technique for researchers. It has been used for more than 50 years as an analytical tool. F. Bloch and E. Purcell formulated NMR in 1946 and won the 1952 Nobel Prize in Physics  for their work. Biological macromolecules such as proteins, nucleic acids, lipids, and organic molecules including pharmaceutical compounds, can be studied using this versatile tool that exploits the magnetic properties of certain nuclei.
The...
Chemical Shift: Internal References and Solvent Effects01:17

Chemical Shift: Internal References and Solvent Effects

In an NMR sample, precise measurement of the absolute absorption frequencies of nuclei is difficult. A standard internal reference compound is added, and the frequency difference between the reference signal and sample signals is measured.
The internal reference compound generally used in NMR spectroscopy is tetramethylsilane (TMS). TMS is preferred because it is chemically inert, soluble in NMR solvents, and easily removable. Also, the highly shielded methyl protons in TMS yield an intense...
Insensitive Nuclei Enhanced by Polarization Transfer (INEPT)01:15

Insensitive Nuclei Enhanced by Polarization Transfer (INEPT)

Insensitive Nuclei Enhanced by Polarization Transfer (INEPT) is an advanced Nuclear Magnetic Resonance (NMR) technique specifically designed to detect and enhance the signals of low-abundance nuclei, such as carbon-13 and nitrogen-15, in small molecules. The fundamental principle behind INEPT is the transfer of polarization from a more abundant and highly polarizable nucleus, typically hydrogen-1, to the low-abundance nucleus of interest. This process effectively boosts the NMR signal of the...
Double Resonance Techniques: Overview01:12

Double Resonance Techniques: Overview

Double resonance techniques in Nuclear Magnetic Resonance (NMR) spectroscopy involve the simultaneous application of two different frequencies or radiofrequency pulses to manipulate and observe two distinct nuclear spins. One important application of double resonance is spin decoupling, which selectively suppresses coupling with one type of nucleus while observing the NMR signal from another nucleus, simplifying the spectrum and enhancing resolution.
Spin decoupling is usually achieved by...

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Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
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通过隐含溶剂和先进的采样技术来改进NMR结构.

Jianhan Chen1, Wonpil Im, Charles L Brooks

  • 1Department of Molecular Biology, Center for Theoretical Biological Physics, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, California 92037, USA.

Journal of the American Chemical Society
|December 9, 2004
PubMed
概括
此摘要是机器生成的。

隐式溶剂模型显著提高了蛋白质NMR结构精细化质量,特别是在有限的实验数据下. 将这些模型与复制交换 (REX) 方法相结合,可以快速引导结构向其原始状态.

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科学领域:

  • 结构生物学 结构生物学
  • 计算化学计算化学
  • 生物物理学的生物物理.

背景情况:

  • 核磁共振 (NMR) 生物分子结构计算依赖于模拟化进行构造性采样.
  • 实验性约束装置的高冗余性通常是准确的三维结构确定所需的.
  • 通用化出生 (GB) 隐性溶剂模型提供了将实验数据与经验力场集成为改进的NMR结构的潜力.

研究的目的:

  • 研究隐性溶剂对蛋白质NMR结构的精细化影响.
  • 为了确定一个最佳的协议,利用隐性溶剂模型和先进的采样技术在NMR结构改进.
  • 评估拟议协议在不同大小和数据冗余级别的蛋白质中的有效性.

主要方法:

  • 结构改进实验是对具有公布NMR结构的模型蛋白进行的,使用NMR约束的完整和子集.
  • 研究了隐性溶剂效应,同时应用了复制品交换 (REX) 等先进的采样技术.
  • 开发了一个最佳的协议,涉及使用传统的NMR软件生成初始结构,然后使用隐性溶剂和REX进行后续改进.

主要成果:

  • 当有足够的实验限制时,隐性溶剂对精炼的影响最小.
  • 当实验数据有限时,使用隐性溶剂进行精炼大大提高了结构质量.
  • 将隐性溶剂与REX方法相结合,将近原生结构快速引导到原生盆地,提供增强的采样和低能结构的自动选择.

结论:

  • 结合初始结构生成与实验数据以及使用隐性溶剂和REX进行后续改进的最佳协议显著改善了NMR结构质量,特别是在有限的限制条件下.
  • 该协议在NMR结构确定早期阶段,以及对具有有限冗余数据的生物分子,如大型多域蛋白和固态NMR中特别有益.
  • 拟议的方法通过从有限的数据中提供可靠的本地折叠估计来加快整体NMR结构确定过程.