Description
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.
Date made available | 2021 |
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Publisher | Zenodo |