journal article Open Access Aug 16, 2023

Insights into the Enhancement of the Poly(ethylene terephthalate) Degradation by FAST-PETase from Computational Modeling

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References
51
[1]
Plastics Europe Market data. https://plasticseurope.org/resources/market-data/ (accessed April 09, 2023).
[2]
Ellen MacArthur Foundation and World Economic Forum The New Plastics Economy: Rethinking the future of plastics. https://ellenmacarthurfoundation.org/the-new-plastics-economy-rethinking-the-future-of-plastics (accessed April 09, 2023).
[3]
Degradation Rates of Plastics in the Environment

Ali Chamas, Hyunjin Moon, Jiajia Zheng et al.

ACS Sustainable Chemistry & Engineering 10.1021/acssuschemeng.9b06635
[6]
Gopalakrishna K. G. (2019) 10.1016/b978-0-12-811361-5.00002-x
[14]
A bacterium that degrades and assimilates poly(ethylene terephthalate)

Shosuke Yoshida, Kazumi Hiraga, Toshihiko Takehana et al.

Science 10.1126/science.aad6359
[25]
Characterization and engineering of a plastic-degrading aromatic polyesterase

Harry P. Austin, Mark D. Allen, Bryon S. Donohoe et al.

Proceedings of the National Academy of Sciences 10.1073/pnas.1718804115
[27]
Reaction Mechanism of the PET Degrading Enzyme PETase Studied with DFT/MM Molecular Dynamics Simulations

Carola Jerves, Rui P. P. Neves, Maria J. Ramos et al.

ACS Catalysis 10.1021/acscatal.1c03700
[31]
Characterization and engineering of a two-enzyme system for plastics depolymerization

Brandon C. Knott, Erika Erickson, Mark D. Allen et al.

Proceedings of the National Academy of Sciences 10.1073/pnas.2006753117
[33]
Rational Protein Engineering of Thermo-Stable PETase from Ideonella sakaiensis for Highly Efficient PET Degradation

Hyeoncheol Francis Son, In Jin Cho, Seongjoon Joo et al.

ACS Catalysis 10.1021/acscatal.9b00568
[37]
Case D. A. (2020)
[38]
Frisch M. J. (2009)
[39]
Comparison of simple potential functions for simulating liquid water

William L. Jorgensen, Jayaraman Chandrasekhar, Jeffry D. Madura et al.

The Journal of Chemical Physics 10.1063/1.445869
[40]
Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

Jean-Paul Ryckaert, Giovanni Ciccotti, Herman J.C Berendsen

Journal of Computational Physics 10.1016/0021-9991(77)90098-5
[41]
Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems

Tom Darden, Darrin York, Lee G. Pedersen

The Journal of Chemical Physics 10.1063/1.464397
[42]
A smooth particle mesh Ewald method

Ulrich Essmann, Lalith Perera, Max L. Berkowitz et al.

The Journal of Chemical Physics 10.1063/1.470117
[43]
Molecular dynamics with coupling to an external bath

H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren et al.

The Journal of Chemical Physics 10.1063/1.448118
[45]
PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data

Daniel R. Roe, Thomas E. Cheatham

Journal of Chemical Theory and Computation 10.1021/ct400341p
[46]
Insights into Protein–Protein Binding by Binding Free Energy Calculation and Free Energy Decomposition for the Ras–Raf and Ras–RalGDS Complexes

Holger Gohlke, Christina Kiel, David A. Case

Journal of Molecular Biology 10.1016/s0022-2836(03)00610-7
[49]
Adaptive Finite Temperature String Method in Collective Variables

Kirill Zinovjev, Iñaki Tuñón

The Journal of Physical Chemistry A 10.1021/acs.jpca.7b10842
[50]
THE weighted histogram analysis method for free‐energy calculations on biomolecules. I. The method

Shankar Kumar, John M. Rosenberg, Djamal Bouzida et al.

Journal of Computational Chemistry 10.1002/jcc.540130812

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Communications Chemistry
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Details
Published
Aug 16, 2023
Vol/Issue
145(35)
Pages
19243-19255
License
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Funding
European Commission
European Regional Development Fund
Cite This Article
Rafael García-Meseguer, Enrique Ortí, Iñaki Tuñón, et al. (2023). Insights into the Enhancement of the Poly(ethylene terephthalate) Degradation by FAST-PETase from Computational Modeling. Journal of the American Chemical Society, 145(35), 19243-19255. https://doi.org/10.1021/jacs.3c04427
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