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Computational Study of Redox-Active ...

Zhu, Qiwen,

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Computational Study of Redox-Active Protein Residues and Biological Proton-Coupled Electron Transfer /

Record Type:	Electronic resources : Monograph/item
Title/Author:	Computational Study of Redox-Active Protein Residues and Biological Proton-Coupled Electron Transfer // Qiwen Zhu.
Author:	Zhu, Qiwen,
Description:	1 electronic resource (228 pages)
Notes:	Source: Dissertations Abstracts International, Volume: 86-12, Section: B.
Contained By:	Dissertations Abstracts International86-12B.
Subject:	Computational chemistry. -
Online resource:	https://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=31846180
ISBN:	9798286445028

Computational Study of Redox-Active Protein Residues and Biological Proton-Coupled Electron Transfer /
Zhu, Qiwen,

Computational Study of Redox-Active Protein Residues and Biological Proton-Coupled Electron Transfer /Qiwen Zhu. - 1 electronic resource (228 pages)

Source: Dissertations Abstracts International, Volume: 86-12, Section: B.

Proton-coupled electron transfer (PCET) reactions are essential processes in biological systems, fundamental to various enzymatic functions and redox biology. Key to these reactions are redox-active residues, such as tyrosine and tryptophan, which enhance the efficiency and specificity of electron transfer events. This thesis investigates the thermodynamics, kinetics, and conformational influences of PCET in proteins involving these residues through three projects, each offering significant insights into the mechanisms and broader implications for biological function. The studies have focused on two protein systems: a simple de novo protein system, α3X, and ribonucleotide reductase, an enzyme critical to DNA synthesis. Combining a wide range of computational chemistry methods and theoretical frameworks, this thesis elucidates the critical roles of redox-active protein residues in PCET reactions that could be challenging to characterize experimentally. Through comprehensive studies of noncanonical amino acid redox potentials, kinetic and mechanistic analyses of PCET reactions, and an in-depth assessment of hydrogen tunneling and conformational motions in RNR, this research significantly advances our understanding of these complex biochemical phenomena. These insights enhance our foundational knowledge of PCET and redox chemistry in proteins, guiding the design of biomimetic catalysts and innovative therapeutic interventions.

English

ISBN: 9798286445028Subjects--Topical Terms:

3350019
Computational chemistry.
Subjects--Index Terms:

Proton-coupled electron transfer

Computational Study of Redox-Active Protein Residues and Biological Proton-Coupled Electron Transfer /
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520 $a Proton-coupled electron transfer (PCET) reactions are essential processes in biological systems, fundamental to various enzymatic functions and redox biology. Key to these reactions are redox-active residues, such as tyrosine and tryptophan, which enhance the efficiency and specificity of electron transfer events. This thesis investigates the thermodynamics, kinetics, and conformational influences of PCET in proteins involving these residues through three projects, each offering significant insights into the mechanisms and broader implications for biological function. The studies have focused on two protein systems: a simple de novo protein system, α3X, and ribonucleotide reductase, an enzyme critical to DNA synthesis. Combining a wide range of computational chemistry methods and theoretical frameworks, this thesis elucidates the critical roles of redox-active protein residues in PCET reactions that could be challenging to characterize experimentally. Through comprehensive studies of noncanonical amino acid redox potentials, kinetic and mechanistic analyses of PCET reactions, and an in-depth assessment of hydrogen tunneling and conformational motions in RNR, this research significantly advances our understanding of these complex biochemical phenomena. These insights enhance our foundational knowledge of PCET and redox chemistry in proteins, guiding the design of biomimetic catalysts and innovative therapeutic interventions.
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650 4 $a Chemistry. $3 516420
650 4 $a Molecular biology. $3 517296
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653 $a Proton-coupled electron transfer
653 $a Redox biology
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653 $a Biomimetic catalysts
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791 $a Ph.D.
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