MD Simulations of DNA gyrase subunit A (gyrA), with mutations recorded in 2007, and in complex with Nalidixic Acid (NDX) ligand molecule

Mutated sequences of DNA gyrase (subunit A) protein (recorded in 2007) associated with P. aeruginosa is modelled and 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