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相关概念视频

Nuclear Magnetic Resonance (NMR): Overview01:07

Nuclear Magnetic Resonance (NMR): Overview

2.6K
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...
2.6K
Applications Of NMR In Biology01:25

Applications Of NMR In Biology

3.7K
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.
3.7K
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
Two-Dimensional (2D) NMR: Overview01:12

Two-Dimensional (2D) NMR: Overview

731
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....
731
Nuclear Overhauser Enhancement (NOE)01:07

Nuclear Overhauser Enhancement (NOE)

740
Irradiation of a spin-active nucleus causes an increase or decrease in the signal intensity of neighboring nuclei that are not necessarily chemically bonded or involved in J-coupling.  This phenomenon, called the Nuclear Overhauser Enhancement (NOE), results from through-space interactions between the nuclear spins. The NOE effect decreases with increasing internuclear distance and is generally not observed beyond 4 angstroms. In NOE, dipole-dipole interactions between neighboring...
740
Atomic Nuclei: Magnetic Resonance01:05

Atomic Nuclei: Magnetic Resonance

684
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...
684

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相关实验视频

Updated: Jul 19, 2025

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

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DeepSAT:从核磁共振数据中学习分子结构

Hyun Woo Kim1,2, Chen Zhang1,3, Raphael Reher1,4

  • 1Center for Marine Biotechnology and Biomedicine, Scripps Institution of Oceanography, University of California San Diego, La Jolla, CA, USA.

Journal of cheminformatics
|August 7, 2023
PubMed
概括

新的人工智能工具DeepSAT使用核磁共振 (NMR) 光谱快速识别分子结构. 这种神经网络系统通过从NMR数据中预测化合物支架来加速药物发现和化学研究.

关键词:
卷积神经网络是一种卷积神经网络.核磁共振是一种核磁共振.结构预测结构预测

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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:

  • 化学 化学 化学
  • 生物化学 生物化学
  • 计算生物学 计算生物学

背景情况:

  • 分子结构识别对于理解化学多样性和药物发现至关重要.
  • 基于核磁共振 (NMR) 的结构阐明是复杂和耗时的,需要广泛的专业知识.
  • 现有的光谱数据库对新型化合物的范围和可访问性有限制.

研究的目的:

  • 开发一种高效的计算工具,用于使用NMR数据进行分子结构识别.
  • 克服传统的NMR分析和光谱数据库的局限性.
  • 加速识别化学和生物医学研究的分子结构的过程.

主要方法:

  • 介绍DeepSAT,一个基于神经网络的系统,用于结构注释和支架预测.
  • 使用H-C HSQC NMR光谱作为输入.
  • 从NMR光谱中直接提取化学特征以识别分子结构.

主要成果:

  • DeepSAT成功地从H-C HSQC光谱中直接识别了相关的已知化合物.
  • 该系统有效地协助阐明分子结构.
  • 证明了加速小分子识别的潜力.

结论:

  • DeepSAT提供了一种新的AI驱动方法,以加速分子结构识别.
  • 该系统增强了NMR光谱在化学和药物发现工作流程中的实用性.
  • 通过加快结构阐明,DeepSAT已准备好对化学和生物医学研究产生重大影响.