Project ID: plumID:22.045
Name: Binding mode and mechanism of enzymatic polyethylene terephthalate degradation
Category: bio
Keywords: metadynamics, TfCut2, PET, HREX, enzymatic polyethylene terephthalate degradation
PLUMED version: 2.4.3
Contributor: Francesco Colizzi
Submitted on: 28 Dec 2022
Publication: P. Falkenstein, Z. Zhao, A. Di Pede-Mattatelli, G. Künze, M. Sommer, C. Sonnendecker, W. Zimmermann, F. Colizzi, J. Matysik, C. Song, On the Binding Mode and Molecular Mechanism of Enzymatic Polyethylene Terephthalate Degradation. ACS Catalysis. 13, 6919–6933 (2023)

PLUMED input files

File Compatible with
plumed-METAD.dat tested on v2.9 tested on master
plumed-PULL.dat tested on v2.9 tested on master

Last tested: 28 Feb 2024, 06:49:48

Project description and instructions
Simulations have been performed with GROMACS 2018.3 and PLUMED 2.4.3. The input files for a metadynamics simulation exploring the catalytic ensemble are provided.

Submission history
[v1] 28 Dec 2022: original submission

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