MD Simulation of DNA gyrase subunit A (gyrA) protein of P. aeruginosa, with mutations recorded in 1996 and 2018, each in complex with Nalidixic Acid (NDX) ligand molecule

Mutated sequences of DNA gyrase (subunit A) protein (recorded in in 1996 and 2018) associated with P. aeruginosa are modeled and individually docked with a molecule of Nalidixic Acid. 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