ａｂ　ｉｎｉｔｉｏ分子モデリングを用いた糖転移酵素の触媒機構と遷移状態の構造的洞察

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  • Structural Insights into the Catalytic Mechanism and Transition State of Glycosyltransferases Using ab initio Molecular Modeling
  • ab initio ブンシ モデリング オ モチイタ トウ テンイ コウソ ノ ショクバイ キコウ ト センイ ジョウタイ ノ コウゾウテキ ドウサツ ガン エイゴ ゲンブン

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Glycosyltransferases are found in most living organisms, and they are involved in the biosynthesis of carbohydrates catalyzing the transfer of a saccharide residue to a specific acceptor. Despite the important roles that carbohydrates play in numerous biological events, the molecular details of the catalytic mechanism of these enzymes are generally not well understood, and consequently the progress in development of therapeutics based on their inhibitions has been relatively slow. High-level quantum mechanical calculations can be used to gain some insight into characteristics of the enzymatic reactions, and they lead to a deeper understanding of glycosyltransferases catalysis. In addition, the computed transition state structures provide a rational basis for design of transition state analog inhibitors.

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