Refining details of the structural and electronic properties of the Cu<sub>B</sub> site in pMMO enzyme through sequential molecular dynamics/CPKS-EPR calculations-Reference-Cited by-同舟云学术

Refining details of the structural and electronic properties of the Cu_B site in pMMO enzyme through sequential molecular dynamics/CPKS-EPR calculations

Published:2022 Issue:27 Volume:24 Page:16611-16621
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Da Silva William Daniel B.¹,Dias Roberta P.²^ORCID,Da Silva Júlio C.S.¹^ORCID

Affiliation:

1. LQCBio: Laboratório de Química Computacional e Modelagem de Biomoléculas, Instituto de Química e Biotecnologia, IQB, Universidade Federal de Alagoas, Campus A. C. Simões, 57072-900, Maceió, AL, Brazil

2. GIMMM: Grupo Interdisciplinar de Modelagem Molecular e Simulação de Materiais, Núcleo Interdisciplinar de Ciências Exatas e da Natureza – NICEN, Campus do Agreste, Universidade Federal de Pernambuco, 55002-970, Caruaru, PE, Brazil

Abstract

MD/CPKS-computational results support recent EPR-experimental data interpretations proposing that pMMO's CuB-site is an octahedral complex containing two waters axially bound.

Funder

Fundação de Amparo à Ciência e Tecnologia do Estado de Pernambuco

Conselho Nacional de Desenvolvimento Científico e Tecnológico

Centro Nacional de Processamento de Alto Desempenho em São Paulo

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP01217K

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