Theoretical study for exhaust carbon dioxide enzyme reaction in bioluminescence

2019 Fiscal Year Final Research Report

• Project/Area Number: 17KT0094
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 特設分野
• Research Field: Transition State Control
• Research Institution: Gunma University
• Principal Investigator: Hiyama Miyabi 群馬大学, 大学院理工学府, 准教授 (90399311)
• Project Period (FY): 2017-07-18 – 2020-03-31
• Keywords: 生物発光 / 量子化学計算 / 水和 / 第一原理分子動力学計算 / 反応経路

Outline of Final Research Achievements

Because bioluminescence is useful tool for food inspection, gene expression, and water pollution examination, the elucidation of the mechanism of bioluminescence is important for development of such inspection methods. The essence of bioluminescence is the chemical reaction in enzyme. In this study, the influence of solvent and enzyme on emitter were investigated using both quantum chemical calculations and the first-principles Born-Oppenheimer molecular dynamics simulations.

Free Research Field

物理化学

Academic Significance and Societal Importance of the Research Achievements

生物発光は基礎的な化学・生物学的分野だけでなく、工学・医学・薬学等の広い分野に関わっており、我々の生活に深く関係している。生物発光の中でも特に有用なホタル生物発光に着目した本研究成果により、今後の発光機構解明が進めば、食品検査や土壌/水質汚染検査などの応用面での研究も発展すると期待できる。