Project ID: plumID:24.027
Name: Proline cis and trans subensembles of a disordered peptide
Archive: https://github.com/alicejpettitt/orf6-ctr_cis_trans_conformers/raw/master/Metadynamic_simulations/PLUMED_input_files/a03ws_run1/plumed-nest.zip
Category: bio
Keywords: intrinsically disordered proteins, proline cis trans isomerisation, metadynamics, collective variables
PLUMED version: 2.7.1
Contributor: Alice Pettitt
Submitted on: 05 Nov 2024
Publication: A. J. Pettitt, V. K. Shukla, A. M. Figueiredo, L. S. Newton, S. McCarthy, A. B. Tabor, G. T. Heller, C. D. Lorenz, D. F. Hansen, An integrative characterization of proline cis and trans conformers in a disordered peptide. Biophysical Journal. 123, 3798–3811 (2024)
PLUMED input files
| File | Compatible with |
|---|---|
| plumed.dat |   |
Last tested: 22 Apr 2025, 09:54:20
Project description and instructions
This study uses metadynamic simulations to enhance sampling of the global and local features of a disordered peptide, as well as proline cis/trans isomerisation. We used PLUMED version 2.7.1 and GROMACS 2021.2.
Click here to open manual pages for actions used in this project.
Submission history
[v1] 05 Nov 2024: original submission
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