タンパク質の信頼性の高い酸化還元電位シミュレーション
Michael Stier1, Johannes Kästner1
1Institute for Theoretical Chemistry, University of Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart, Germany.
Journal of chemical theory and computation
|December 30, 2025
まとめ
約500原子の量子力学的クラスターモデルを用いて、正確なタンパク質酸化還元電位予測が可能です。このアプローチは、より大きなモデルや従来のQM/MM法と比較して誤差を最小限に抑え、生物学的電子移動研究のための信頼性の高い計算ツールを提供します。
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