Project ID: plumID:19.057
Name: SAXS ensembles using Martini-Beads multi-scale SAXS
Archive: https://zenodo.org/records/10878367/files/diubq_k63.zip
Category: methods
Keywords: metainference, SAXS, martini, ensemble determination, metadynamics, protein dynamics
PLUMED version: 2.6
Contributor: Cristina Paissoni
Submitted on: 03 Jul 2019
Last revised: 26 Mar 2024
Publication: C. Paissoni, A. Jussupow, C. Camilloni, Determination of Protein Structural Ensembles by Hybrid-Resolution SAXS Restrained Molecular Dynamics. Journal of Chemical Theory and Computation. 16, 2825–2834 (2020)
PLUMED input files
| File | Compatible with |
|---|---|
| diubq_k63/plumed-main.dat |   |
Last tested: 22 Apr 2024, 20:59:05
Project description and instructions
this is a metadynamics metainference calculation using SAXS for protein structural ensemble determination. Simulations can be run using GROMACS 2018.x and PLUMED-ISDB. This uses multiple replica simulations i.e. -multidir
Submission history
[v1] 03 Jul 2019: original submission
[v2] 23 May 2020: updated doi
[v3] 26 Mar 2024: fixed to keep the input compatible with newest plumed
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