Published December 29, 2022
| Version v1
Dataset
Open
Protein Structure Files and Galaxy Workflows for Conducting Molecular Dynamics Simulations of Coronavirus Helicases
Creators
- 1. Genomic Medicine Institute at Lerner Research Institute of The Cleveland Clinic
- 1. The Galaxy Project
Description
The files included here are a set of Galaxy workflows, starting structure files (PDB, mol2, and frcmod), and specialized force field files (ZAFF) for the simulation of coronavirus helicases in the apo and drug-bound state. The inhibitor molecules include those from virtual screening (FCID1 and thioguanine), as well as experimentally validated candidates (Lumacaftor and SSYA10-001).
Files
fcid1.frcmod.txt
Files
(3.9 MB)
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