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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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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

NMRによる構造活動関係とコンピュータによる構造活動関係:比較研究

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
まとめ
この要約は機械生成です。

核磁気共鳴 (NMR) スペクトロスコーピーと計算方法を使用して,FKBP12のリガンド結合部位を特定しました. 計算的アプローチは,実験的な核オーバーハウザー効果 (NOE) の制約に一致するリガンドの位置を成功裏に予測しました.

さらに関連する動画

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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NMR 15N Relaxation Experiments for the Investigation of Picosecond to Nanoseconds Structural Dynamics of Proteins
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NMR 15N Relaxation Experiments for the Investigation of Picosecond to Nanoseconds Structural Dynamics of Proteins

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関連する実験動画

Last 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

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

NMR 15N Relaxation Experiments for the Investigation of Picosecond to Nanoseconds Structural Dynamics of Proteins
09:25

NMR 15N Relaxation Experiments for the Investigation of Picosecond to Nanoseconds Structural Dynamics of Proteins

Published on: November 1, 2024

科学分野:

  • バイオフィジックス 生物物理学
  • コンピューティング・ケミストリー
  • 構造生物学 構造生物学とは

背景:

  • 核磁共振 (NMR) スペクトロスコピーは,マクロ分子上のリガンド結合部位をマッピングするためにますます使用されています.
  • モジュール式アプローチは,小さなリガンド結合部位を特定し,それらをより高い親和性分子に組み込むことを含む.
  • 同様の戦略は,好ましい化学グループからリガンドを組み立てるためのin silico薬剤設計に適用されます.

研究 の 目的:

  • リガンド結合部位を特定するための実験的および計算的方法を比較する.
  • 特定の標的タンパク質のNMRデータに対して計算上の予測を検証するには,FKBP12.
  • 実験的制約に基づいてリガンドの位置をランク付けする計算方法の精度を評価する.

主な方法:

  • FKBP12の3つの小リガンドの結合部位を特定するために,NMRスペクトロスコピーを利用しました.
  • FKBP12.2のリガンド結合部位を独立に予測するための計算方法を使用した.
  • 実験的なNMRデータと,リガンドの位置づけに関する計算上の予測を比較した.

主要な成果:

  • NMRスペクトロスコーピーと計算方法の両方が,FKBP12のテストされたリガンドの結合部位を成功裏に特定しました.
  • 計算上の予測は,実験的な核オーバーハウザー効果 (NOE) の制約を満たしたリガンドの位置を正確に特定し,好意的にランク付けしました.
  • この研究は,リガンド部位の識別のための実験的および計算的アプローチの間の一致性を示しました.

結論:

  • 計算方法は,リガンド結合部位を予測する効果的なツールであり,実験的なNMRデータを補完します.
  • 計算技術と実験技術の統合は,リガンドの相互作用を正確にマッピングすることによって,薬剤発見を加速することができます.
  • 検証された計算アプローチは,ターゲット識別のためのリガンド-マクロ分子相互作用に関する信頼できる洞察を提供します.