Molecular Dynamics Simulations of Antimicrobial Peptide KU04AMP02 and various ligands
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An experimental Antimicrobial Peptide, KU04AMP02, may eliminate Gram negative pathogens by damaging cellular barrier and genomic DNA. This repository contains codes and data of Molecular Dynamics of Ku04AMP01 molecule in water, as well as in complex with ligands Phosphatedylglycerol (PGL) and Phosphatedylethanolamine (PEA), individually. Initial docking was performed by AMDock, followed by Molecular Dynamics Simulations using GROMACS via the gromacs_py interface. Note: Each simulation is run from the corresponding Jupyter notebook, and post-processing done in the corresponding notebook with name ending in _PP.ipynb.
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Zenodo创建时间：
2026-05-02
