Computational Studies of Enzyme Catalyzed Decarboxylation Mechanisms of 5-Carboxy Uracil and Reversible Decarboxylation of 2,5-Furandicarboxylic Acid- [electronic resource]
Computational Studies of Enzyme Catalyzed Decarboxylation Mechanisms of 5-Carboxy Uracil and Reversible Decarboxylation of 2,5-Furandicarboxylic Acid- [electronic resource]
- 자료유형
- 학위논문파일 국외
- 최종처리일시
- 20240214101919
- ISBN
- 9798380857932
- DDC
- 574.191
- 저자명
- Nguyen, Bach T.
- 서명/저자
- Computational Studies of Enzyme Catalyzed Decarboxylation Mechanisms of 5-Carboxy Uracil and Reversible Decarboxylation of 2,5-Furandicarboxylic Acid - [electronic resource]
- 발행사항
- [S.l.]: : University of Minnesota., 2023
- 발행사항
- Ann Arbor : : ProQuest Dissertations & Theses,, 2023
- 형태사항
- 1 online resource(178 p.)
- 주기사항
- Source: Dissertations Abstracts International, Volume: 85-05, Section: B.
- 주기사항
- Advisor: Gao, Jiali.
- 학위논문주기
- Thesis (Ph.D.)--University of Minnesota, 2023.
- 사용제한주기
- This item must not be sold to any third party vendors.
- 초록/해제
- 요약Decarboxylation reactions and its reversal - carboxylation - are wide-spread in chemistry and biology, which play a key role in the metabolic cycle of carbon-based lifeforms. In nature, the bulk of biologically produced CO2 are the product of fermentation and respiration including the decarboxylation of organic acids. This thesis is dedicated to the understanding of enzymatic decarboxylation mechanisms through the use of dual level quantum mechanics/molecular mechanics calculations.In chapter 2, the barrier to decarboxylation in the aqueous phase was explored to reveal that the barrier for CO2 capture corresponding to the reverse decarboxylation reaction is fully induced by solvent effects, especially in aqueous solution. In chapter 3, we determined that the decarboxylation mechanism of 5caU, highlighting the mechanistic differences with 6caU decarboxylation. In chapter 4, we investigated the decarboxylation mechanism of 5caU in IDCase, highlighting the different contributing factors towards the rate improvements. Finally, in chapter 5, we investigated the mechanism of prFMN-catalyzed decarboxylation of FDCA, including the elucidation of the protonation state of prFMN as well as created a basis towards the reverse engineering of UbiD.
- 일반주제명
- Biophysics.
- 일반주제명
- Biochemistry.
- 일반주제명
- Biomechanics.
- 일반주제명
- Systematic biology.
- 키워드
- Decarboxylation
- 키워드
- Aqueous solution
- 키워드
- Organic acids
- 기타저자
- University of Minnesota Chemical Physics
- 기본자료저록
- Dissertations Abstracts International. 85-05B.
- 기본자료저록
- Dissertation Abstract International
- 전자적 위치 및 접속
- 로그인 후 원문을 볼 수 있습니다.
