Journal article Open Access
This repository contains the set of data shown in the paper "Reconstitution of microtubule into GTP-responsive nanocapsules", published on Nature Communications (DOI: 10.1038/s41467-022-33156-5).
All the input data needed to run the simulations and get the results are organized in 3 different folders:
in this folder there are the mdp files for each step for Gromacs-MD simulations: energy minimization, nvt, npt, production with restraints and production without restraints.
the folder contains all the necessary files for the tubulin assembly MD simulations with and without glue (`SystemA_Glue/`, `SystemA_noGlue/`, `SystemB_Glue/`, `SystemB_noGlue/`).
the folder contains all the files needed for the the atomistic MD simulations of the glue in water.