MM and QMMM trayectories from "Conformational Changes and ATP Hydrolysis in Zika Helicase. The Molecular Basis of a Biomolecular Motor Unveiled by Multiscale Simulations"
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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.
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Zenodo创建时间：
2023-09-28
