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

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

1.3K
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...
1.3K
Conformity01:20

Conformity

48.2K
Conformity is the change in a person’s behavior to go along with the group, even if that person does not agree with the group.
48.2K
¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR01:15

¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR

1.7K
The axial and equatorial protons in cyclohexane can be distinguished by performing a variable-temperature NMR experiment. In this process, except for one proton, the remaining eleven protons are replaced by deuterium. The deuterium substitution avoids the possible peak splitting caused by the spin-spin coupling between the adjacent protons. The remaining proton flips between the axial and equatorial positions.
1.7K
Molecular Models02:00

Molecular Models

43.9K
Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
43.9K
Conformations of Butane02:20

Conformations of Butane

18.4K
Unlike ethane and propane that have only two major conformations, butane has more than two conformers. The staggered form of butane in which the bulky methyl groups on the two carbons are placed on opposite sides, that is, at a dihedral angle of 180°, is the lowest energy, most stable form — called the anti conformer. This conformation is stabilized due to the absence of steric repulsion between the largely spaced out methyl groups. The other two staggered conformations are...
18.4K
Molecular Chaperones and Protein Folding03:00

Molecular Chaperones and Protein Folding

19.9K
The native conformation of a protein is formed by interactions between the side chains of its constituent amino acids. When the amino acids cannot form these interactions, the protein cannot fold by itself and needs chaperones. Notably, chaperones do not relay any additional information required for the folding of polypeptides; the native conformation of a protein is determined solely by its amino acid sequence. Chaperones catalyze protein folding without being a part of the folded protein.
The...
19.9K

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関連する実験動画

Updated: Feb 14, 2026

Spatial Separation of Molecular Conformers and Clusters
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Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

11.8K

結晶学的にアクセシブルな形状空間を用いて分子柔軟性を定量化する.

Patrick McCabe1, Jason C Cole1

  • 1Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB2 1EZ, United Kingdom.

Journal of chemical information and modeling
|February 13, 2026
PubMed
まとめ
この要約は機械生成です。

新しい計算手法では,結晶構造データを用いて分子柔軟性を定量化しています. これらの新しい記述者は,小有機分子のためのアクセシブルな構成空間を継続的に測定します.

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科学分野:

  • 計算化学はコンピュータ化学である.
  • 構造的バイオインフォマティクス
  • 化学情報学 (Cheminformatics) とは,化学情報学 (Cheminformatics) とは,化学情報学 (Cheminformatics) とは,化学情報学 (Cheminformatics) とは,化学情報学 (Cheminformatics) とは,化学情報学 (Cheminformatics) とは,化学情報学 (Cheminformatics) とは,化学情報学 (Cheminformatics) とは,化学情報学 (Cheminformatics) とは,化学情報学 (Cheminformatics) とは,化学情報学 (Cheminformatics) とは,化学情報学 (Cheminformatics) とは,

背景:

  • 分子の柔軟性を理解することは,薬剤発見と材料科学にとって極めて重要です.
  • 分子構成空間を評価するための既存の方法は,しばしば離散的でバイナリである.
  • ケンブリッジ構造データベース (CSD) は,小さな有機分子に関する広範な結晶学データを含んでいます.

研究 の 目的:

  • 結晶学的にアクセシブルな構成空間を定量化するための新しい情報学に基づく分子記述器を導入する.
  • 結晶構造データに基づいた分子回転性の継続的な測定を開発する.
  • 分子トポロジを考慮し,アクセシブルな構成スペースの境界を定義するアンサンブルスコアを提供する.

主な方法:

  • ケンブリッジ構造データベース (CSD) の小有機分子結晶構造を用いた.
  • ロタマーとリングを考慮して,構成空間を数値的に測定するための新しい情報学ベースの記述子を開発しました.
  • 分子トポロジーを調整するために,回転性スコアの2つのアンサンブル組み合わせを導入しました.

主要な成果:

  • コヴァレンント結合の回転性の継続的な測定を導入し,離散的分類を超越しました.
  • 結晶構造におけるアクセシブルな分子構成空間のための定量的上下境界を提供するアンサンブルスコアを開発した.
  • 結晶学的データを用いて分子柔軟性を評価するための新しいアプローチを示した.

結論:

  • 新しい記述子は,結晶構造の文脈における分子柔軟性の定量的な評価を提供します.
  • これらの方法は,従来のバイナリ分類と比較して,アクセシブルな分子構成空間のより微妙な理解を提供します.
  • 開発されたアンサンブルスコアは,分子柔軟性と構成動態の分析に価値があります.