Molecular dynamics simulation dataset of a microtubule ring in electric field

Jiří Průša; Ahmed T Ayoub; Michal Cifra

doi:10.1016/j.dib.2021.107337

Molecular dynamics simulation dataset of a microtubule ring in electric field

Data Brief. 2021 Sep 2:38:107337. doi: 10.1016/j.dib.2021.107337. eCollection 2021 Oct.

Authors

Jiří Průša¹, Ahmed T Ayoub², Michal Cifra¹

Affiliations

¹ Institute of Photonics and Electronics of the Czech Academy of Sciences, Prague 18251, Czech Republic.
² Biomolecular Simulation Center, Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Heliopolis University, Cairo 11777, Egypt.

Abstract

We present molecular dynamics (MD) trajectories of a single ring of B-lattice microtubule ring consisting of 13 tubulin heterodimers. The data contain trajectories of this molecular system ran under various conditions (two temperature values, three ionic strength values, three values of electric field (including no field), and four electric field orientations). Our data enable us to analyze the effects of the electric field on microtubule under a variety of conditions. This data set was a basis of our in silico discovery, which demonstrates that the electric field can open microtubule lattice [1].

Keywords: Biomolecules; Electric field; Microtubule; Molecular dynamics; Proteins.