Quantum chemistry method with electron correlation effect for the analysis of the cooperative molecular recognition process in DNA

2015 Fiscal Year Final Research Report

• Project/Area Number: 23245005
• Research Category: Grant-in-Aid for Scientific Research (A)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: Kyushu University
• Principal Investigator: Aoki Yuriko 九州大学, 総合理工学研究科(研究院), 教授 (10211690)
• Co-Investigator(Renkei-kenkyūsha): GU Feng Long 華南師範大学, 教授 (80404036) ; IMAMURA Akira 広島大学, 名誉教授 (70076991)
• Research Collaborator: Orimoto Yuuichi ; KORCHOWIEC Jacek ; MAKOWSKI Marcin ; KIRTMAN Bernie ; CHAMPAGNE Benoît ; SPRINGBORG Michael
• Project Period (FY): 2011-04-01 – 2016-03-31
• Keywords: Elongation法 / 分子軌道法 / 電子相関 / 構造最適化 / DNA / ミスマッチ / バンド構造 / タンパク質

Outline of Final Research Achievements

Quantum chemistry has been rapidly developed along with remarkable progress in recent computers, since the Nobel Prize in Chemistry 1981, awarded to Kenichi Fukui, first time in Japan. Even with recently advanced peta-scale supercomputer, however, the accurate quantum chemical calculations should require enormous computational time. We have mainly been engaged in developing an original Order (N) computational method, theoretical synthesis of one-dimensional polymers - elongation method - toward three dimensional systems to become applicable to entangled DNA and proteins with high efficiency and accuracy. To make it use to the analysis of cooperative phenomena in DNA, algorisms for local geometry optimization, electron correlation and excited states calculations are incorporated into 3D-ELG method, and then geometrical structures, band structures, mismatch process were examined for DNA and proteins.

Free Research Field

量子化学