Mechanistic Insights into metal- and enzyme-catalyzed reactions using hybrid quantum chemical and information science approaches

2023 Fiscal Year Final Research Report

• Project/Area Number: 21K05016
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Review Section: Basic Section 33010:Structural organic chemistry and physical organic chemistry-related
• Research Institution: Ibaraki University
• Principal Investigator: MORI SEIJI 茨城大学, 理工学研究科(理学野), 教授 (50332549)
• Project Period (FY): 2021-04-01 – 2024-03-31
• Keywords: 触媒反応 / 酵素反応 / 密度汎関数計算 / 非共有結合性相互作用 / QM/MM法 / 反応機構

Outline of Final Research Achievements

In this study, we aim to clarify the roles of non-covalent interactions, effects of additives, and energy distributions due to stereoconformations, as well as statistical mechanical effects and kinetic effects in homogeneous metal-catalyzed reactions that are important in synthetic chemistry, and in enzyme reaction mechanisms that are also medically significant, by integrating high-precision quantum chemical calculations with informatics analysis. As achievements over the entire period, we have (1) conducted DFT calculations on various chemically-selective or stereoselective molecular transformation reactions using metal catalysts, reported the elucidation of mechanisms and prediction of rate-determining steps in various scientific papers, and (2) examined the chemical properties of various enzymes, understanding the importance of stereoconformations while combining multiphysics methods with informatics techniques.

Free Research Field

理論有機化学

Academic Significance and Societal Importance of the Research Achievements

以上行った研究は、医薬の設計や高効率的・選択的反応設計に役立つであろうと考えられる。さらに、マルチフィジックス的手法や情報科学的解析方法を駆使していることから、これらの改良・開発にも指針を与えると期待される。