Research data on "Reconstitution of microtubule into GTP-responsive nanocapsules"
- 1. RIKEN Center for Emergent Matter Science, 2-1 Hirosawa, Wako, Saitama 351-0198, Japan; Department of Applied Chemistry, Graduate School of Engineering, Tokyo University of Agriculture and Technology, 2-24-16 Naka-cho, Koganei, Tokyo 184-8588, Japan.
- 2. Department of Chemistry and Biotechnology, School of Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan.
- 3. Department of Chemistry, The University of Hong Kong, Pokfulam Road, Hong Kong, China; State Key Laboratory of Synthetic Chemistry, The University of Hong Kong, Pokfulam Road, Hong Kong, China.
- 4. Department of Applied Science and Technology, Politecnico di Torino, Corso Duca degli Abruzzi 24, 10129 Torino, Italy.
- 5. PolitoBIOMedLab, Department of Mechanical and Aerospace Engineering, Politecnico di Torino, Corso Duca degli Abruzzi 24, 10129 Torino, Italy.
- 6. Department of Applied Science and Technology, Politecnico di Torino, Corso Duca degli Abruzzi 24, 10129 Torino, Italy; Department of Innovative Technologies, University of Applied Sciences and Arts of Southern Switzerland, Polo Universitario Lugano, Campus Est, Via la Santa 1, 6962 Lugano-Viganello, Switzerland.
- 7. Department of Physical Sciences, Aoyama Gakuin University, Kanagawa 252-5258, Japan.
- 8. RIKEN SPring-8 Center, 1-1-1 Kouto, Sayo, Hyogo 679–5198 Japan.
- 9. RIKEN Center for Emergent Matter Science, 2-1 Hirosawa, Wako, Saitama 351-0198, Japan; Department of Chemistry and Biotechnology, School of Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan.
Description
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.
Files
TubulinNCs.zip
Additional details
Related works
- Cites
- Journal article: 10.1038/s41467-022-33156-5 (DOI)