Mechanism of DOPA radical generation and transfer in metal-free class Ie ribonucleotide reductase based on density functional theory

Mechanism of DOPA radical generation and transfer in metal-free class Ie ribonucleotide reductase based on density functional theory

Quantum mechanical/molecular mechanical (QM/MM) calculations were carried out to investigate the mechanisms of the generation, transfer, and regeneration of the DOPA radical for metal-free class Ie ribonucleotide reductase. The crystal structure of MfR2 (Nature, 2018, 563, 416–420) was adopted for t...

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Bibliographic Details
Main Authors: Jinxin Zou, Yao Chen, Wei Feng
Format: Article
Language:English
Published: Elsevier 2022-01-01
Series:Computational and Structural Biotechnology Journal
Subjects:
Density functional theory
Class Ie RNR
DOPA radical
Radical transfer
Superoxide
Online Access:http://www.sciencedirect.com/science/article/pii/S2001037022000678

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http://www.sciencedirect.com/science/article/pii/S2001037022000678

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