MD Simulation of DD-Transpeptidase (PBP) protein of P. aeruginosa (with mutations recorded in 1999 and 2015) , each with Mezlocillin (MEZ) ligand molecule, and DNA gyrase subunit A (gyrA), with mutations recorded in 2018 with Norfloxacin (NOR) molecule

Mutated sequences of DD-transpeptidase/PBP2 protein (recorded in 1999 and 2015) associated with P. aeruginosa is modeled and docked with a molecule of Mezlocillin. The data from subsequent Molecular Dynamics simulation is presented. In addition, simulation data from DNA gyrase subunit A (gyrA), with mutations recorded in 2018 after docking with Norfloxacin (NOR) molecule is included. 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