| Budget Amount *help |
¥38,740,000 (Direct Cost: ¥29,800,000、Indirect Cost: ¥8,940,000)
Fiscal Year 2017: ¥11,570,000 (Direct Cost: ¥8,900,000、Indirect Cost: ¥2,670,000)
Fiscal Year 2016: ¥11,570,000 (Direct Cost: ¥8,900,000、Indirect Cost: ¥2,670,000)
Fiscal Year 2015: ¥15,600,000 (Direct Cost: ¥12,000,000、Indirect Cost: ¥3,600,000)
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| Outline of Final Research Achievements |
We performed research and development of fundamental technology on canonical (standard) molecular orbital calculation and molecular dynamics simulation of proteins suitable for massively parallel computing environment. We improved ProteinDF which is our software of canonical molecular orbital calculation based on the third generation density functional method, and newly implemented and parallelized force calculation function. We developed a coupled system between ProteinDF and molecular dynamics calculation software Gromacs, and successfully demonstrated that this system works well by small proteins. In addition, in order to improve effectiveness of molecular dynamics simulation, we developed new atomic charges based on canonical molecular orbital calculation.
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