Protein Structure Files and Galaxy Workflows for Conducting Molecular Dynamics Simulations of Coronavirus Helicases

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).本数据集包含一系列Galaxy工作流（Galaxy workflows）、用于模拟冠状病毒解旋酶空载与药物结合状态的初始结构文件（PDB、mol2及frcmod格式），以及专用力场文件（ZAFF）。所涉及的抑制剂分子涵盖虚拟筛选得到的FCID1、硫鸟嘌呤（thioguanine），以及经实验验证的候选化合物鲁马卡托（Lumacaftor）与SSYA10-001。