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相关概念视频

Nuclear Magnetic Resonance (NMR): Overview01:07

Nuclear Magnetic Resonance (NMR): Overview

Nuclear magnetic resonance (NMR) is a phenomenon exhibited by certain nuclei that can absorb characteristic radio frequency radiation under certain conditions. NMR has been extensively applied in molecular spectroscopy and medical diagnostic imaging. In both these applications, the molecule or subject under study is placed in a magnetic field and irradiated with radio frequency energy.
NMR spectroscopy generates a spectrum where the characteristic absorption frequencies of the sample are...
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.
Two-Dimensional (2D) NMR: Overview01:12

Two-Dimensional (2D) NMR: Overview

The 1D NMR spectrum of large and complex molecules like natural products has complicated splitting patterns and overlapping signals, which can be easily interpreted using 2-dimensional (2D) NMR. Unlike 1D NMR, 2D NMR has two frequency axes that provide the coupling information between the nucleus A and nucleus B in a molecule. The process from which 2D spectra are obtained has four steps.
The first step is the preparation period, during which nucleus A is excited with a radiofrequency pulse.
¹H NMR Chemical Shift Equivalence: Homotopic and Heterotopic Protons01:03

¹H NMR Chemical Shift Equivalence: Homotopic and Heterotopic Protons

Protons in identical electronic environments within a molecule are chemically equivalent and have the same chemical shift. The replacement test is a useful tool to identify chemical equivalence and predict NMR spectra. A substituent replaces each of the protons being examined and the resulting molecules are compared. If the same molecule is obtained, the protons are equivalent or homotopic. Replacement of any hydrogens in ethane by chlorine yields chloroethane because all six protons are...
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...
2D NMR: Overview of Homonuclear Correlation Techniques01:16

2D NMR: Overview of Homonuclear Correlation Techniques

Homonuclear correlation spectroscopy (COSY) is a powerful technique used in Nuclear Magnetic Resonance (NMR) spectroscopy to study the correlations between nuclei of the same type within a molecule. It provides information about scalar couplings between adjacent nuclei, which helps determine connectivity and structural information. There are several COSY variants, each with its unique strengths and experimental parameters.
COSY90 is the standard two-dimensional (2D) COSY experiment that...

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相关实验视频

Updated: Jun 10, 2026

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

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通过NMR和计算机的结构活动关系:一项比较研究.

Finton Sirockin1, Christian Sich, Sabina Improta

  • 1Contribution from the Laboratoire de Biologie et Génomique Structurales, UMR 7104, Ecole Supérieure de Biotechnologie de Strasbourg, Boulevard S. Brant, FR-67400 Illkirch, France.

Journal of the American Chemical Society
|September 13, 2002
PubMed
概括
此摘要是机器生成的。

核磁共振 (NMR) 谱学和计算方法被用于识别FKBP12上的联结位点. 计算方法成功地预测了匹配实验核过量效应 (NOE) 约束的连接物位置.

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NMR 15N Relaxation Experiments for the Investigation of Picosecond to Nanoseconds Structural Dynamics of Proteins
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Last Updated: Jun 10, 2026

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

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科学领域:

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

背景情况:

  • 核磁共振 (NMR) 光谱越来越多地用于绘制宏分子上的联结位点的地图.
  • 模块化方法涉及识别小联结体结合点,并将它们组装成更高亲和度的分子.
  • 在in silico药物设计中应用了类似的策略,用于从有利的化学群组组装配体.

研究的目的:

  • 为了比较实验和计算方法来识别连接体结合位.
  • 为了对特定目标蛋白质的NMR数据进行计算预测的验证,FKBP12.
  • 根据实验约束来评估计算方法在排名联体位的准确性.

主要方法:

  • 利用NMR光谱学识别了FKBP12上的三个小配体的结合位点.
  • 采用计算方法,独立预测FKBP12.12上的配体结合位.
  • 将实验性NMR数据与对联体定位的计算预测进行比较.

主要成果:

  • 无论是NMR光谱还是计算方法,都成功地确定了FKBP12上测试的配体的结合点.
  • 计算预测准确地识别了并有利地排列了满足实验核过量效应 (NOE) 约束的连接物位置.
  • 这项研究证明了对联体位点识别的实验方法和计算方法之间的一致性.

结论:

  • 计算方法是预测连接体结合位点的有效工具,补充实验性NMR数据.
  • 计算和实验技术的整合可以通过准确地绘制连接体相互作用来加速药物发现.
  • 经过验证的计算方法为目标识别提供了对联体-宏分子相互作用的可靠见解.