Protein Structure Files and Galaxy Workflows for Conducting Molecular Dynamics Simulations of Coronavirus Helicases
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资源简介：
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).
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Zenodo创建时间：
2023-01-17
