Project ID: plumID:19.005
Name: Cmyc small molecule interaction
Archive: https://github.com/maxbonomi/c-myc_small_mol/archive/master.zip (browse)
Keywords: metadynamics, metainference, disordered protein, small molecule interaction, c-myc, cancer, IDP
PLUMED version: 2.5
Contributor: Gabriella Heller
Submitted on: 20 Apr 2019
Last revised: 25 Apr 2019
Publication: G. T. Heller, F. A. Aprile, M. Bonomi, C. Camilloni, A. De Simone, M. Vendruscolo, Sequence Specificity in the Entropy-Driven Binding of a Small Molecule and a Disordered Peptide. Journal of Molecular Biology. 429, 2772–2779 (2017)
PLUMED input files
Last tested: 27 Sep 2022, 18:23:52
Project description and instructions
This study uses metainference metadynamics simulations restrained with NMR chemical shift data to determine the bound and unbound ensembles of a disordered peptide in the presence and absence of a small, drug-like molecule. We used PLUMED 2.3.0-dev and GROMACS 4.6.7. PLUMED scripts have been updated to version 2.5.
[v1] 20 Apr 2019: original submission
[v2] 25 Apr 2019: updating archive URL
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