Published September 28, 2023
| Version v1
Dataset
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MM and QMMM trayectories from "Conformational Changes and ATP Hydrolysis in Zika Helicase. The Molecular Basis of a Biomolecular Motor Unveiled by Multiscale Simulations"
Authors/Creators
- 1. University of Valencia
Description
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".
ZikaNS3h-MMtrajectory.nc contains a Molecular Mechanics MD simulation of the system with ATP bound to the active site.
TS1-mech1-QMMMtrajectory.nc contains a QMMM MD simulation of the system with TS1 of the base-assisted mechanism bound to the active site.
ZikaNS3h.prmtop is the parameter file.