Journal article Open Access

Research data on "Reconstitution of microtubule into GTP-responsive nanocapsules"

Uchida, Noriyuki; Kohata, Ai; Okuro, Kou; Cardellini, Annalisa; Lionello, Chiara; Zizzi, Eric A.; Deriu, Marco A.; Pavan, Giovanni M.; Tomishige, Michio; Hikima, Takaaki; Aida, Takuzo

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:

 * `00-MDPFiles/`

  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.

 * `01-TubulinSystems/`

  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/`).

 * `02-OnlyGlue/` 

  the folder contains all the files needed for the the atomistic MD simulations of the glue in water.

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