MM and QMMM trayectories from "Conformational Changes and ATP Hydrolysis in Zika Helicase. The Molecular Basis of a Biomolecular Motor Unveiled by Multiscale Simulations"

  1. García-Martínez, Adrián 1
  2. Zinovjev, Kirill 1
  3. Ruiz-Pernía, José Javier 1
  4. Tuñón, Iñaki 1
  1. 1 Universitat de València
    info

    Universitat de València

    Valencia, España

    ROR https://ror.org/043nxc105

Editor: Zenodo

Año de publicación: 2023

Tipo: Dataset

CC BY 4.0

DOI: 10.5281/ZENODO.8386974 lock_openAcceso abierto editor

Resumen

Here are provided two trayectories from the results of "Conformational Changes and ATP Hydrolysis in Zika Helicase. The Molecular Basis of a Biomolecular Motor Unveiled by Multiscale Simulations". <em>ZikaNS3h-MMtrajectory.nc</em> contains a Molecular Mechanics MD simulation of the system with ATP bound to the active site. <em>TS1-mech1-QMMMtrajectory.nc</em> contains a QMMM MD simulation of the system with TS1 of the base-assisted mechanism bound to the active site. <em>ZikaNS3h.prmtop</em> is the parameter file.