MD Simulation of DD-Transpeptidase (PBP) protein of P. aeruginosa (with mutations recorded in 2018) and Penicillin (PEN) ligand molecule

A mutated sequence of DD-transpeptidase/PBP2 protein (recorded in 2018) associated with P. aeruginosa is modeled and docked with a molecule of Penicillin. 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