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: 23 Apr 2025, 10:06:23
Project description and instructions
Files were run with GROMACS 2022.5, PLUMED 2.8.2, and VMD 1.9.3 for trajectory analysis.
Submission history
[v1] 11 Feb 2025: original submission
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