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Publication: unpublished

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: 01 Jun 2023, 22:51:32

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

Click on the image below and get the code to add the badge to your website!