Molecular simulations and pre-analyzed data for 'Molecular simulations capture the transient exposure of a buried phosphorylation site in the autoinhibited state of a protein'

All-atom MD simulations and pre-analyzed data of the Vav1 AD construct:
1) the `trajectories.tgz` directory contains all the molecular simulations (exploratory MD, MD shootings from different locations on the free energy landscape, WTMetaD and PBMetaD) in xtc format and without water; 
2) the `data.tgz` directory contains the values of the collective variables calculated from all the aforementioned simulations, the MetaD hills files and the topology files; 
3) the `plumed.tgz` directory contains the plumed files needed to reproduce and reweight the metadynamics simulations (WTMetaD and PBMetaD) and to calculate the CVs from simulations.