Mechanistic insights into ring cleavage of hydroquinone by PnpCD from quantum mechanical/molecular mechanical calculations-Reference-Cited by-同舟云学术

Mechanistic insights into ring cleavage of hydroquinone by PnpCD from quantum mechanical/molecular mechanical calculations

Published:2019 Issue:35 Volume:17 Page:8194-8205
ISSN:1477-0520
Container-title:Organic & Biomolecular Chemistry
language:en
Short-container-title:Org. Biomol. Chem.

Author:

Li Senzhi¹²³⁴,Lu Jiarui¹²³⁴,Lai Wenzhen¹²³⁴^ORCID

Affiliation:

1. Department of Chemistry

2. Renmin University of China

3. Beijing

4. China

Abstract

QM/MM calculations for ring cleavage of hydroquinone by PnpCD show that Asn258 loses coordination to the iron when the reaction begins. The first-sphere Glu262 can act as an acid–base catalyst to lower the rate-limiting barrier.

Funder

National Natural Science Foundation of China

Fundamental Research Funds for the Central Universities

Renmin University of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Organic Chemistry,Physical and Theoretical Chemistry,Biochemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2019/OB/C9OB01084J

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