Reaction Mechanism of the PET Degrading Enzyme PETase Studied with DFT/MM Molecular Dynamics Simulations

Carola Jerves; Rui P. P. Neves; Maria J. Ramos; Saulo Luís Da Silva; Pedro A. Fernandes

doi:10.1021/acscatal.1c03700

journal article Sep 03, 2021

Reaction Mechanism of the PET Degrading Enzyme PETase Studied with DFT/MM Molecular Dynamics Simulations

Carola Jerves

Rui P. P. Neves

Maria J. Ramos Saulo Luís Da Silva

Pedro A. Fernandes

ACS Catalysis Vol. 11 No. 18 pp. 11626-11638 · American Chemical Society (ACS)

View at Publisher Save 10.1021/acscatal.1c03700

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Details

Published: Sep 03, 2021
Vol/Issue: 11(18)
Pages: 11626-11638
License: View

Authors

C

Carola Jerves

LAQV/REQUIMTE, Departamento de Química e Bioquímica, Faculdade de Ciências da, Universidade do Porto, Rua do Campo Alegre, s/n, 4169-007 Porto, Portugal; Facultad de Ciencias Químicas, Universidad de Cuenca, Av. 12 de Abril y Av. Loja, Cuenca 010202, Ecuador

R

Rui P. P. Neves

LAQV/REQUIMTE, Departamento de Química e Bioquímica, Faculdade de Ciências da, Universidade do Porto, Rua do Campo Alegre, s/n, 4169-007 Porto, Portugal

M

Maria J. Ramos

LAQV/REQUIMTE, Departamento de Química e Bioquímica, Faculdade de Ciências da, Universidade do Porto, Rua do Campo Alegre, s/n, 4169-007 Porto, Portugal

S

Saulo Luís Da Silva

LAQV/REQUIMTE, Departamento de Química e Bioquímica, Faculdade de Ciências da, Universidade do Porto, Rua do Campo Alegre, s/n, 4169-007 Porto, Portugal; Facultad de Ciencias Químicas, Universidad de Cuenca, Av. 12 de Abril y Av. Loja, Cuenca 010202, Ecuador

P

Pedro A. Fernandes

LAQV/REQUIMTE, Departamento de Química e Bioquímica, Faculdade de Ciências da, Universidade do Porto, Rua do Campo Alegre, s/n, 4169-007 Porto, Portugal

Funding

Partnership for Advanced Computing in Europe AISBL Award: 2019215204

Universidad de Cuenca Award: Addendum to the Cultural and 674 Scientific Agreement

Cite This Article

Carola Jerves, Rui P. P. Neves, Maria J. Ramos, et al. (2021). Reaction Mechanism of the PET Degrading Enzyme PETase Studied with DFT/MM Molecular Dynamics Simulations. ACS Catalysis, 11(18), 11626-11638. https://doi.org/10.1021/acscatal.1c03700

Reaction Mechanism of the PET Degrading Enzyme PETase Studied with DFT/MM Molecular Dynamics Simulations

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