Computer simulation on material synthesis for origin of life
| Project/Area Number |
18K03825
|
|---|
| Research Category |
Grant-in-Aid for Scientific Research (C)
|
| Allocation Type | Multi-year Fund |
|---|
| Section | 一般 |
|---|
| Review Section |
Basic Section 17050:Biogeosciences-related
|
|---|
| Research Institution | Kobe University |
|---|
Principal Investigator |
|
|---|
| Project Period (FY) |
2018-04-01 – 2021-03-31
|
| Project Status |
Completed (Fiscal Year 2020)
|
| Budget Amount *help |
¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000)
Fiscal Year 2020: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2019: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2018: ¥2,340,000 (Direct Cost: ¥1,800,000、Indirect Cost: ¥540,000)
|
|---|
| Keywords | 生命の起源 / 第一原理シミュレーション / 分子動力学法 / 密度汎関数法 / 化学反応ネットワーク / 硫化鉄 / 化学反応 / 第一原理計算 / 生体分子合成 / 隕石衝突 / 深海熱水噴出孔 |
|---|
| Outline of Final Research Achievements |
Based on the hypothesis that biological molecules such as amino acids and nucleic acids were generated from primitive small molecules using the energy of shock waves caused by the arrival of meteorites on the early earth, first-principles quantum-mechanical (DFT) dynamical simulations were performed, where iron was used as a catalyst. The formation of ammonia and various carbon compounds was confirmed under high-temperature and high-pressure conditions. In addition, in order to accelerate the chemical reaction simulation focusing on the catalytic action of iron sulfide that promotes the reaction in the deep-sea hydrothermal vent, the development of the DFTB method that incorporates empirical parameters into the DFT method was carried out, especially for the simulation of iron sulfide, where the parameters between Fe and S were developed. Furthermore, extended reconstruction of the chemical reaction network assuming hydrothermal vents was also performed based on the LUCA database.
|
| Academic Significance and Societal Importance of the Research Achievements |
原始地球でタンパク質や核酸などの生命分子がどのように形成されたか、また、そこから生命系がどのように誕生したのかを物理化学的に探る理論ならびに計算機シミュレーション研究を行うことで、今まで科学的研究の俎上に乗りづらかった「生命の起源」を第一原理から探求することが可能となった。近年注目を集めている、隕石衝突仮説に基づく生命分子の生成や深海熱水噴出孔における硫化鉄の関わる化学反応などをシミュレーションで検証することができ、またそこで必要となる技術開発も同時に進めた。さらに、反応データベースを活用した原初生命ネットワークの再構築も試み、最新のデータ科学が生命の起源研究に有効であることも示した。
|
Report
(4 results)
Research Products
(46 results)
-
-
-
-
-
-
[Journal Article] FMODB: The World’s First Database of Quantum Mechanical Calculations for Biomacromolecules Based on the Fragment Molecular Orbital Method2021
Author(s)
Daisuke Takaya, Chiduru Watanabe, Shunpei Nagase, Kikuko Kamisaka, Yoshio Okiyama, Hirotomo Moriwaki, Hitomi Yuki, Tomohiro Sato, Noriyuki Kurita, Yoichiro Yagi, Tatsuya Takagi, Norihito Kawashita, Kenichiro Takaba, Tomonaga Ozawa, Midori Takimoto-Kamimura, Shigenori Tanaka, Kaori Fukuzawa, and Teruki Honma
-
Journal Title
J. Chem. Inf. Model.
Volume: 61
Issue: 2
Pages: 777-794
DOI
Related Report
Peer Reviewed / Open Access
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
