ステロイド分子ローターの結晶配列におけるアニソクロンダイナミクス:1次元螺旋ドメイン内の相関運動の証拠
Braulio Rodríguez-Molina1, Norberto Farfán, Margarita Romero
1Departamento de Química, Centro de Investigación y de Estudios Avanzados del IPN, México D.F. Apdo. Postal 14-740, 07000 México.
Journal of the American Chemical Society
|April 29, 2011
まとめ
この研究は,新しい固体分子回転器の高速な分子回転と遅い交換ダイナミクスを明らかにしています. これらの動きは,螺旋結晶構造の分子動力学を理解するために重要である.
科学分野:
- 固体化学 固体化学
- 分子ダイナミクス 分子ダイナミクス
- クリスタログラフィーです.
背景:
- 分子回転機は,分子機械の重要な部品です.
- 固体ダイナミクスを理解することは,材料設計において極めて重要です.
研究 の 目的:
- 新型分子回転器の固体状態ダイナミクスを調査する (2).
- 結晶構造内の回転と交換のメカニズムを解明する.
主な方法:
- 単結晶X線 difraktionで結晶の包装を決定する.
- 四極エコーデウテリウム (2H) NMRスペクトロスコーピーは,分子運動を検出する.
- 動的軌道をモデル化するための計算シミュレーション.
主要な成果:
- ポリモルフIは,内蔵されたロータの1Dの螺旋柱を示しています.
- フェニレンは二重のフリップ (>10^8 s-1) とより遅い85°交換 (2x10^4から1.5x10^6 s-1) を表しています.
- 負の活性化エントロピーは,螺旋ドメイン内の高度に相関するダイナミクスを示唆しています.
結論:
- 分子回転器は,複雑な固体状態のダイナミクスを示しています.
- ダイナミクスは,結晶の詰め込みと螺旋状の配列によって影響を受けます.
- 相関運動は,観測された交換過程の鍵である.
関連する概念動画
¹H NMR of Conformationally Flexible Molecules: Temporal Resolution
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...
Protein Dynamics in Living Cells
Different fluorescence-based techniques are used to study the protein dynamics in living cells. These techniques include FRAP, FRET, and PET.
Fluorescent recovery after photobleaching (FRAP) is a fluorescent-protein-based detection technique used to quantify protein movement rates within the cell. This method exposes a small portion of the cell to an intense laser beam. The laser beam causes permanent photobleaching of the fluorophore-tagged proteins in the exposed region. As the bleached...
Fluorescent recovery after photobleaching (FRAP) is a fluorescent-protein-based detection technique used to quantify protein movement rates within the cell. This method exposes a small portion of the cell to an intense laser beam. The laser beam causes permanent photobleaching of the fluorophore-tagged proteins in the exposed region. As the bleached...
Cooperative Allosteric Transitions
Cooperative allosteric transitions can occur in multimeric proteins, where each subunit of the protein has its own ligand-binding site. When a ligand binds to any of these subunits, it triggers a conformational change that affects the binding sites in the other subunits; this can change the affinity of the other sites for their respective ligands. The ability of the protein to change the shape of its binding site is attributed to the presence of a mix of flexible and stable segments in the...
Cooperative Allosteric Transitions
Cooperative allosteric transitions can occur in multimeric proteins, where each subunit of the protein has its own ligand-binding site. When a ligand binds to any of these subunits, it triggers a conformational change that affects the binding sites in the other subunits; this can change the affinity of the other sites for their respective ligands. The ability of the protein to change the shape of its binding site is attributed to the presence of a mix of flexible and stable segments in the...
Cooperative Allosteric Transitions
Cooperative allosteric transitions can occur in multimeric proteins, where each subunit of the protein has its own ligand-binding site. When a ligand binds to any of these subunits, it triggers a conformational change that affects the binding sites in the other subunits; this can change the affinity of the other sites for their respective ligands. The ability of the protein to change the shape of its binding site is attributed to the presence of a mix of flexible and stable segments in the...
X-ray Crystallography
The size of the unit cell and the arrangement of atoms in a crystal may be determined from measurements of the diffraction of X-rays by the crystal, termed X-ray crystallography.
Diffraction
Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...
Diffraction
Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...


