Project ID: plumID:19.067
Name: Kinetics of Huperzine A Dissociation from Acetylcholinesterase via Multiple Unbinding Pathways
Archive: https://github.com/jakryd/plumed-eggs/raw/master/2018_JCTC/2018_JCTC.zip
Category: bio
Keywords: metadynamics, ligand unbinding
PLUMED version: 2.4
Contributor: Jakub Rydzewski
Submitted on: 09 Sep 2019
Publication: J. Rydzewski, R. Jakubowski, W. Nowak, H. Grubmüller, Kinetics of Huperzine A Dissociation from Acetylcholinesterase via Multiple Unbinding Pathways, Journal of Chemical Theory and Computation 14, 2843–2851 (2018)

PLUMED input files

File Compatible with
ache-pwf/plumed-biased.dat tested on v2.5 tested on master
ache-pwf/plumed-unbiased.dat tested on v2.5 tested on master
ache-pws/plumed-biased.dat tested on v2.5 tested on master
ache-pws/plumed-unbiased.dat tested on v2.5 tested on master

Last tested: 09 Sep 2019, 10:43:11

Project description and instructions
Input files for PLUMED (plumed-*.dat) and reaction pathways for ligand unbinding (pwf.pdb and pws.pdb).

Submission history
[v1] 09 Sep 2019: original submission

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plumeDnest:19.067