Project ID: plumID:25.006
Name: Characterizing the conformational ensemble of PROTAC degraders in solutions via atomistic simulations
Archive: https://zenodo.org/records/14897668/files/PROTACs_PBMetaD_PLUMED-NEST-master.zip
Category: methods
Keywords: Enhanced sampling, Atomistic simulations, Conformational ensemble, PROTACs, Targeted Protein Degradation, Chamelonic molecules
PLUMED version: 2.8.2
Contributor: Shikshya Bhusal, Omar Valsson
Submitted on: 11 Feb 2025
Publication: S. Bhusal, O. Valsson, Characterizing the conformational ensemble of PROTAC degraders in solutions via atomistic simulations (2025)
PLUMED input files
| File | Compatible with |
|---|---|
| …/LastBiasReweighting_8microsec/plumed_lastbias.dat |   |
| …mple/LastBiasReweighting_8microsec/plumed_read.dat | |
| Input_Files/plumed_pbmetad.dat | |
Last tested: 22 Apr 2025, 09:53:48
Project description and instructions
Files were run with GROMACS 2022.5, PLUMED 2.8.2, and VMD 1.9.3 for trajectory analysis.
Click here to open manual pages for actions used in this project.
Submission history
[v1] 11 Feb 2025: original submission
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