| Budget Amount *help |
¥18,200,000 (Direct Cost: ¥14,000,000、Indirect Cost: ¥4,200,000)
Fiscal Year 2018: ¥5,330,000 (Direct Cost: ¥4,100,000、Indirect Cost: ¥1,230,000)
Fiscal Year 2017: ¥5,720,000 (Direct Cost: ¥4,400,000、Indirect Cost: ¥1,320,000)
Fiscal Year 2016: ¥7,150,000 (Direct Cost: ¥5,500,000、Indirect Cost: ¥1,650,000)
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| Outline of Final Research Achievements |
A purpose of our study is to establish new molecular simulation method (the micro constant pH-MS method) that able to effectively take account of a pH (an index of the hydrogen ion concentration) change under solution and in vivo crowded environment. We have developed the micro constant pH-MS method based on discrete protonation state transition model. Furthermore, we improved it by an introduction of quantum mechanics method into this method. As well as organic molecules and protein, pH dependent chemical characteristic and their motions in the inorganic compound such as the metal complex were clarified from a microscopic viewpoint by applying our technique.
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