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학술발표회초록보기

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제114회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Enzyme Catalyzed CO2 Conversion: QM/MM Simulation Studies

등록일
2014년 8월 28일 15시 40분 46초
접수번호
1115
발표코드
PHYS.P-437 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
10월 15일 (수요일) 16:00~19:00
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
김현욱, 장락우*
광운대학교 화학과, Korea
The conversion of carbon dioxide into more valuable materials is an important issue in both global warming and green chemistry. Conventionally, organometallic catalysts or electrochemical methods have been used for this conversion. Despite their high catalytic efficiency, these methods are expensive, require harsh reaction conditions, and have less control over the final products. On the other hand, the enzyme catalyzed carbon dioxide conversion can be processed under the mild condition and has specific final products. Especially, the NAD-dependent formate dehydrogenase from Thiobacillus sp. (TsFDH), which originally catalyzes the conversion of formate into CO2, has been reported to have the best performance on the reverse reaction (or the conversion of into formate) among the same family. Hence, we investigated several FDH enzymes including wild type and mutated TsFDH with semi-empirical (SCC-DFTB) and ab initio QM/MM simulations to understand the catalytic mechanism of the conversion reaction and to improve its catalytic efficiency in CO2 conversion.

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