| Budget Amount *help |
¥50,830,000 (Direct Cost: ¥39,100,000、Indirect Cost: ¥11,730,000)
Fiscal Year 2017: ¥9,750,000 (Direct Cost: ¥7,500,000、Indirect Cost: ¥2,250,000)
Fiscal Year 2016: ¥9,750,000 (Direct Cost: ¥7,500,000、Indirect Cost: ¥2,250,000)
Fiscal Year 2015: ¥9,750,000 (Direct Cost: ¥7,500,000、Indirect Cost: ¥2,250,000)
Fiscal Year 2014: ¥9,750,000 (Direct Cost: ¥7,500,000、Indirect Cost: ¥2,250,000)
Fiscal Year 2013: ¥11,830,000 (Direct Cost: ¥9,100,000、Indirect Cost: ¥2,730,000)
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| Outline of Final Research Achievements |
Conformational flexibility of complex molecular systems plays an essential role in their molecular functions. For example, conformational flexibility of biomolecules furnishes them with high molecular recognition and catalytic activity, allowing them to convert and mediate various information and energy forms necessary for biological activities. In the present study, we elucidated in atomic details the role of conformational flexibility in molecular functions of biological molecules and functional organic molecular assemblies by using a novel molecular simulation approach developed recently by us, QM/MM RWFE-SCF, which is capable of describing correlations between highly complex chemical reactions and large conformational changes of extended molecular systems. Furthermore, we carried out analysis of oncogenic mutants of a signaling protein complex and design of color variants of photo-receptor proteins with the QM/MM RWFE-SCF method.
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