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.

Related Organizations

University of Copenhagen
Denmark

Keywords

all-atom, Vav1, MD, metadynamics, molecular dynamics

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