1/1
14 files

Tubulin's response to external electric fields by molecular dynamics simulations – Data

Download all (15.61 GB) This item is shared privately
dataset
modified on 14.03.2018, 01:42
Molecular dynamics simulation data of a tubulin dimer in the presence of strong external electric fields along four field directions.

The coordinate and structure files for the tubulin dimer, with explicit solvent, are defined in protein.pdb and protein.psf.

ambient.0kVcm.dcd is a 50 ns trajectory of a tubulin dimer unexposed to an EEF.

positiveTransverse.750kVcm.dcd, negativeTransverse.750kVcm.dcd,
positiveLongitudinal.750kVcm.dcd, and
negativeLongitudinal.750kVcm.dcd, are 50 ns trajectories of the tubulin dimer exposed to 750 kV/cm EEFs along those axes (defined in manuscript). The EEF was applied between the 10 and 20 ns timepoints.

+200k.dcd, +100k.dcd, +50k.dcd, +0.dcd, -50k.dcd, -100k.dcd, and -200k.dcd are 10 ns trajectories in which the tubulin dimer is exposed to EEFs of lower magnitude (relative to the 750kV/cm pulsed field). The strengths of the applied field correspond to the trajectory name. The EEF was applied for the duration of these shorter trajectories.

Scripts for setup and analysis of the trajectories can be found at: https://github.com/JJTimmons/tubulin-in-an-EEF

Licence