Project ID: plumID:22.045
Name: Binding mode and mechanism of enzymatic polyethylene terephthalate degradation
Archive: https://github.com/fcolizzi/tfcut2/archive/refs/heads/main.zip
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 |   |
| plumed-PULL.dat | |
Last tested: 17 Apr 2024, 07:17:46
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
Badge
Click on the image below and get the code to add the badge to your website!
