Project ID: plumID:19.005
Name: Cmyc small molecule interaction
Archive: (browse)
Category: bio
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 et al., 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

File Compatible with
cmyc_alone/plumed/plumed_master.dat tested on v2.7 tested on master
cmyc_and_10058_F4/plumed/plumed_master.dat tested on v2.7 tested on master

Last tested: 12 May 2021, 10:26:38

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.

Submission history
[v1] 20 Apr 2019: original submission
[v2] 25 Apr 2019: updating archive URL

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