陽子化されたセリンオクタマーの構造

Valeriu Scutelnic¹, Marta A S Perez², Mateusz Marianski³

¹Laboratory of Molecular Physical Chemistry , Ecole Polytechnique Fédérale de Lausanne , Station 6 , CH-1015 Lausanne , Switzerland.

Journal of the American Chemical Society

|April 12, 2018

まとめ

研究者は,陽子化されたセリン8群 (Ser8H+) の安定した構造を特定した. この発見は,質量スペクトロメトリー実験で観察された異常な豊富さとホモキラスの好みを説明します.

科学分野:

* 物理化学
* コンピュータ化学
* 生物物理学

背景:

* 陽子化されたセリン群,特に8ユニット群 (Ser8H+) は,質量スペクトルとホモキラリティの高度などのユニークな性質を示しています.
* これまでの実験的および理論的研究は,Ser8H+の決定的な構造について合意に至らなかった.

研究の目的:

* 陽子化されたセリン8群 (Ser8H+) の3次元構造を決定する.
* 群集におけるホモキラル偏好とセリン単位の容易な交換の構造的根拠を明らかにする.

主な方法:

* 実験データ取得のための赤外線スペクトロスコピーの組み合わせ
* 理論的な構造決定と安定性分析のための初期分子動力学シミュレーション

主要な成果:

* Ser8H+ の新しい,安定した3次元構造が決定されました.
* 新しい構造は,以前に報告された構造よりも著しく安定しています (∼25 kcal mol^-1).
* 決定された構造は,観察されたホモキラル偏好と2つのセリン単位の容易な置換をうまく説明する.

結論:

* 提示された構造は,Ser8H+の主要な実験観測について一貫した説明を提供します.
* この研究で,この重要なアミノ酸群の構造に関する長年の曖昧さが解消されました.

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