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 |   |
| ache-pwf/plumed-unbiased.dat |   |
| ache-pws/plumed-biased.dat | |
| ache-pws/plumed-unbiased.dat | |
Last tested: 22 Apr 2024, 20:58:43
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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