Theoretical studies on the interaction between actinide species and biomolecules

2018 Fiscal Year Final Research Report

• Project/Area Number: 16H04635
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Nuclear engineering
• Research Institution: Rikkyo University
• Principal Investigator: MOCHIZUKI Yuji 立教大学, 理学部, 教授 (00434209)
• Co-Investigator(Kenkyū-buntansha): 石川 岳志 長崎大学, 医歯薬学総合研究科(医学系), 准教授 (80505909)
• Research Collaborator: TSUSHIMA satoru ; KOMEIJI yuto ; MORI hirotoshi ; NAKANO tatsuya
• Project Period (FY): 2016-04-01 – 2019-03-31
• Keywords: 保健物理 / アクチニド / フラグメント分子軌道法 / 分子動力学法 / FMO / MD

Outline of Final Research Achievements

In this research, by combining molecular dynamics (MD) simulation and fragment molecular orbital (FMO) calculation, we have performed theoretical studies for complex systems of actinide ion species and protein/DNA in the context of health physics. Several functional enhancements were made in the FMO programs, ABINIT-MP and PAICS. In addition, we have established a protocol to handle an amount of calculated data such as matrices of interaction energies generated by the combination of MD and FMO, based on statistical analyses and machine-learning techniques. As realistic applications, we have investigated calmodulin - ion (Ca(II), Eu(III) and Cm(III)) complex, DNA-uranyl complex and so on. These results have been presented in conferences as well as papers.

Free Research Field

計算化学、理論化学

Academic Significance and Societal Importance of the Research Achievements

保健物理分野で問題となるアクチニド系イオンと生体分子の結合/相互作用をFMO計算によってまるごと電子状態レベルで解析することを世界で初めて達成した点は重要だと考えています。また、FMO計算を単一構造ではなくMDシミュレーションによって生成される多数（100以上）の構造サンプル群に対して適用し、生み出される膨大な数値データを統計的・機械学習的に処理して物理化学的な描像を得るプロトコルを確立した点も学術的な意味があると思います。DNA-ウラニル系のMD-FMO連携計算はChem. Comm.誌に出版済ですが、表紙を飾る高い評価を得ました。