|Budget Amount *help
¥16,770,000 (Direct Cost : ¥12,900,000、Indirect Cost : ¥3,870,000)
Fiscal Year 2014 : ¥1,950,000 (Direct Cost : ¥1,500,000、Indirect Cost : ¥450,000)
Fiscal Year 2013 : ¥1,950,000 (Direct Cost : ¥1,500,000、Indirect Cost : ¥450,000)
Fiscal Year 2012 : ¥7,280,000 (Direct Cost : ¥5,600,000、Indirect Cost : ¥1,680,000)
Fiscal Year 2011 : ¥5,590,000 (Direct Cost : ¥4,300,000、Indirect Cost : ¥1,290,000)
|Outline of Final Research Achievements
Toward systematic elucidation of enzymatic reaction mechanisms, development of our own automated reaction path search methods has been conducted. At the beginning, the anharmonic downward distortion following method was employed. While, the other approach called artificial force induced reaction (AFIR) method was found to show higher applicability to large molecular systems. Thus, using the AFIR method, automated search of reaction pathways in the iso-penicillin N synthase (IPNS), which is an enzyme for penicillin synthesis, was performed. This application to the system consisting of ~5,000 atoms was achieved by combining the AFIR method with the QM/MM-OMIOM method and the geometrical microiteration approach. Furthermore, development of the AFIR method and its applications to organic reactions were also made actively.