Project ID: plumID:26.007
Name: Metadynamics Simulations Reveal the Protonation-Dependent Conformational Landscape of GSK-3β Dual Inhibitors
Archive: https://github.com/gmelisi/GSK-3b_METAD/raw/main/GSK3b_METAD.zip
Category: chemistry
Keywords: metadynamics, ligand unbinding, path CVs, funnel metadynamics
PLUMED version: 2.9
Contributor: Gian Marco Elisi
Submitted on: 23 Jun 2026
Publication: unpublished
PLUMED input files
| File | Compatible with |
|---|---|
| fun_metad/plumed_metad_pcv_funnel_switch.dat |   |
| pcv_metad/plumed_metad_pcv.dat | |
Last tested: 29 Jun 2026, 10:06:15
Project description and instructions
Input files for GROMACS and PLUMED to perform Path Collective Variables (PCVs) and Funnel Metadynamics simulations of the GSK-3β complex with a phenyl-piperazine derivative, including topology, MD parameters and coordinates, and structural templates for PBC treatment, definition of PCVs and restraint application.
Click here to open manual pages for actions used in this project.
Submission history
[v1] 23 Jun 2026: original submission
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