Project ID: plumID:21.012
Name: NMR-Guided Rational Engineering of Endocellulase from Acidothermus Cellulolyticus for Reducing Product Inhibition
Archive: https://zenodo.org/record/6484952/files/plumed-nest.zip
Category: bio
Keywords: funnel metadynamics
PLUMED version: 2.7
Contributor: Jim Pfaendtner
Submitted on: 20 Mar 2021
Last revised: 29 Mar 2021
Publication: S. R. Summers, S. Alamdari, C. J. Kraft, R. Brunecky, J. Pfaendtner, J. L. Kaar, Substitution of distal and active site residues reduces product inhibition of E1 from Acidothermus Cellulolyticus. Protein Engineering, Design and Selection. 34 (2021)

PLUMED input files

File Compatible with
plumed-nest/w212a/plumed.dat tested on v2.8 tested on master
plumed-nest/wild/plumed.dat tested on v2.8 tested on master
plumed-nest/y245g/plumed.dat tested on v2.8 tested on master

Last tested: 19 Nov 2022, 10:49:55

Project description and instructions
These simulations were run using GROMACS 2018.3, and PLUMED 2.3 compiled with funnel metadynamics files.

Submission history
[v1] 20 Mar 2021: original submission
[v2] 29 Mar 2021: updated link

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plumeDnest:21.012