MD Simulation of ColicinPk and PYC

Contains source codes of and data from a molecular dynamics simulation involving the ColicinPk Peptide (mined from Pseudomonas koreensis) and pyocyanin (PYC) ligand molecule. Initial docking was performed by AMDock, followed by Molecular Dynamics Simulations using GROMACS.本数据集包含针对粘菌素Pk肽（ColicinPk Peptide，从韩国假单胞菌（Pseudomonas koreensis）中挖掘得到）与绿脓菌素（PYC）配体分子开展的分子动力学模拟的源代码及相关数据。 本研究首先通过AMDock工具完成初始分子对接，随后使用GROMACS软件进行分子动力学模拟。