MD Simulation of DNA topoisomerase IV subunit C (parC) protein of P. aeruginosa, with mutations recorded in 2018 in complex with Ciprofloxacin (CIP) ligand molecule

Mutated sequences of DNA topoisomerase IV (subunit C) protein (mutations recorded in 2018) associated with P. aeruginosa are modeled and docked with a molecule of Ciprofloxacin. 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，缩写P. aeruginosa）相关的DNA拓扑异构酶IV（DNA topoisomerase IV）C亚基（subunit C）蛋白的突变序列（突变信息记录于2018年）开展建模，并将其与环丙沙星（Ciprofloxacin）分子进行对接模拟；后续分子动力学模拟（Molecular Dynamics simulation）所生成的数据亦在此呈现。 本研究的分子建模与对接模拟（Molecular Modelling and Docking Simulations）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多种蛋白与各类抗生素分子的对接模拟 [数据集]. Zenodo. https://doi.org/10.5281/zenodo.15383903