| Budget Amount *help |
¥49,270,000 (Direct Cost: ¥37,900,000、Indirect Cost: ¥11,370,000)
Fiscal Year 2015: ¥7,540,000 (Direct Cost: ¥5,800,000、Indirect Cost: ¥1,740,000)
Fiscal Year 2014: ¥9,620,000 (Direct Cost: ¥7,400,000、Indirect Cost: ¥2,220,000)
Fiscal Year 2013: ¥9,620,000 (Direct Cost: ¥7,400,000、Indirect Cost: ¥2,220,000)
Fiscal Year 2012: ¥9,620,000 (Direct Cost: ¥7,400,000、Indirect Cost: ¥2,220,000)
Fiscal Year 2011: ¥12,870,000 (Direct Cost: ¥9,900,000、Indirect Cost: ¥2,970,000)
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| 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.
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