Mechanism of Chiral-Selective Aminoacylation of a Primordial RNA Minihelix Studied by Quantum Chemical Calculations

2022 Fiscal Year Final Research Report

• Project/Area Number: 20K06592
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Review Section: Basic Section 43040:Biophysics-related
• Research Institution: Tokyo University of Science
• Principal Investigator: Ando Tadashi 東京理科大学, 先進工学部電子システム工学科, 准教授 (30385546)
• Project Period (FY): 2020-04-01 – 2023-03-31
• Keywords: アミノ酸ホモキラリティー / 量子化学計算

Outline of Final Research Achievements

Modern organisms use a set of 20 L-amino acids to synthesize proteins even though their enantiomer D-amino acids also exist on Earth. The origin of amino acid homochirality is one of the great mysteries of evolution of life. L-amino acid selective aminoacylation reaction on RNA is a key to solve this mystery. However, mechanisms of L-amino acids selectiveity had not been clear. In this study, we have revealed the mechanism, including structure of the transition state, using a simulation method that combines quantum mechanical calculations based on Schrodinger's equation and molecular dynamics calculations based on Newton's classical mechanics.

Free Research Field

生物物理学

Academic Significance and Societal Importance of the Research Achievements

この研究成果は長年謎であった「タンパク質はなぜL-アミノ酸から構成されているのか？」という生命進化上の大きな問題の解決に対して、量子化学、分子化学の視点から新たな光を投げかけるとともに、生命進化という極めて生物学的な研究対象に対しても、計算科学が重要な枠割を果たすことができることを示している。また、本研究で得られた知見や、その計算手法は、キラル選択的な反応を制御するタンパク質工学・核酸工学への展開も期待できる。