MD Simulations of DNA gyrase subunit A (gyrA), with mutations recorded in 1996 and 2007, each in complex with Norfloxacin (NOR) ligand molecule

Mutated sequences of DNA gyrase (subunit A) protein (recorded in 1996 and 2007) associated with P. aeruginosa is modelled and docked with a molecule of Norfloxacin.The data from subsequent Molecular Dynamics simulation is presented. The data from the Molecular Modelling and Docking Simulations can be found here: Roy, A. (2025). Docking of several proteins associated with strains of Pseudomonas aeruginosa with various antibiotic molecules [Data set]. Zenodo. https://doi.org/10.5281/zenodo.15383903针对与铜绿假单胞菌（Pseudomonas aeruginosa，简称P. aeruginosa）相关的DNA旋转酶（DNA gyrase）A亚基蛋白的突变序列（收录于1996年与2007年），本研究对其进行了建模，并与诺氟沙星（Norfloxacin）分子进行分子对接，同时呈现了后续分子动力学模拟所得到的相关数据。 本研究的分子建模与对接模拟相关数据可通过以下来源获取： 罗伊（Roy, A.）. (2025). 铜绿假单胞菌菌株相关数种蛋白与各类抗生素分子的分子对接研究[数据集]. Zenodo. https://doi.org/10.5281/zenodo.15383904