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

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本数据集包含沿四个不同场方向施加强外电场条件下的微管蛋白二聚体分子动力学模拟数据。含显式溶剂的微管蛋白二聚体坐标与结构文件分别定义于protein.pdb与protein.psf文件中。ambient.0kVcm.dcd为一条时长50 ns的微管蛋白二聚体未受外电场（external electric field, EEF）作用的分子动力学轨迹。positiveTransverse.750kVcm.dcd、negativeTransverse.750kVcm.dcd、positiveLongitudinal.750kVcm.dcd及negativeLongitudinal.750kVcm.dcd为四条时长50 ns的分子动力学轨迹，对应微管蛋白二聚体沿前述轴（详见手稿）施加750 kV/cm外电场时的模拟结果，外电场施加时段为10 ns至20 ns。+200k.dcd、+100k.dcd、+50k.dcd、+0.dcd、-50k.dcd、-100k.dcd及-200k.dcd为七条时长10 ns的短轨迹，对应微管蛋白二聚体受强度较低的外电场（相较于前述750 kV/cm脉冲电场）作用的模拟结果，所施加电场强度与轨迹文件名一一对应，且外电场在该类短轨迹的全程均处于施加状态。轨迹构建与分析相关脚本可参见：https://github.com/JJTimmons/tubulin-in-an-EEF