These are the PLUMED input files used to produce the simulations as reported in 'Sequence Specificity in the Entropy-Driven Binding of a Small Molecule and a Disordered Peptide' (JMB, 2017). https://doi.org/10.1016/j.jmb.2017.07.016

In this paper, we perform metainference metadynamics simulations to characterise the interactions of a small, drug-like molecule (called 10058-F4) and a disordered peptide (residues 402-412) from the oncogenic transcription factor, c-Myc.

There are two subdirectories containing relevant input files to rerun the simulations for the apo and holo systems.

These files include: Forcefield parameters, NMR data used as restraints, PLUMED input files, topology files, Reference PDB files for the peptide and the small molecule.

We used PLUMED 2.3.0-dev and GROMACS 4.6.7. PLUMED scripts have been updated to version 2.5.