Computational Chemistry of pH-dependent Activated Complex -From Development of Micro-constant pH Method to Transition State Control-

2018 Fiscal Year Final Research Report

• Project/Area Number: 16KT0053
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Multi-year Fund
• Section: 特設分野
• Research Field: Transition State Control
• Research Institution: Nagoya University
• Principal Investigator: Nagaoka Masataka 名古屋大学, 情報学研究科, 教授 (50201679)
• Research Collaborator: Kitamura Yukichi
• Project Period (FY): 2016-07-19 – 2019-03-31
• Keywords: pH依存活性錯合体 / ミクロ定pH-MS法

Outline of Final Research Achievements

A purpose of our study is to establish new molecular simulation method (the micro constant pH-MS method) that able to effectively take account of a pH (an index of the hydrogen ion concentration) change under solution and in vivo crowded environment. We have developed the micro constant pH-MS method based on discrete protonation state transition model. Furthermore, we improved it by an introduction of quantum mechanics method into this method. As well as organic molecules and protein, pH dependent chemical characteristic and their motions in the inorganic compound such as the metal complex were clarified from a microscopic viewpoint by applying our technique.

Free Research Field

遷移状態制御

Academic Significance and Societal Importance of the Research Achievements

従来の定pH法では考慮が難しかった微視的な溶媒和構造について、本手法では、溶媒として全原子モデルを使用することが可能であり、溶媒の配向性やエンタルピー変化などの微視的な溶媒効果を考慮することが可能となった。また、溶質分子を量子化学計算的に記述することで、金属錯体系や複数の滴定可能サイトを含む複合的な系に適用可能となり、今後の将来的な応用研究において極めて重要な成果が得られた。