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"
- 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.
Files
Files
(2.2 GB)
| Name | Size | Download all |
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md5:62d6977c45c8a21bb23706ba747954cf
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155.9 MB | Download |
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md5:64ccd26bfdf711570b9e23cd29d1f47c
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2.0 GB | Download |
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md5:fa2816c2c57782298e5adaf6163bed83
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12.6 MB | Download |