Extended MD Simulations of various antibiotic molecules with several proteins associated with strains of Pseudomonas aeruginosa

The dataset presented here consists of the outputs of 4 simulations of distinct protein-ligand complexes. It represents a follow-up to the more extensive investigation of Pseudomonas-treating antibiotics reported in 10.5281/zenodo.15383903. The Proteins are associated with the MDR pathogen Pseudomonas aeruginosa, their structures modelled by the Swiss Model server. The ligands are molecules of antibiotics that performed best out of the more extensive set reported above. We extended the MD simulations of these four best-performing antibiotics in complex with their respective target proteins from the default 10 ns to 100 ns. The complexes chosen are described below: ndxparc2015C: Nalidixic acid (NDX, PubChem CID:4421) in complex with DNA topoisomerase IV subunit C (parC) (2015), extended from 10.5281/zenodo.20566974. aminostep2016C: Streptomycin (STEP, PubChem CID: 19649) in complex with Aminonucleotidyltransferase (amino) (2016), extended from 10.5281/zenodo.15448121. ndxgyra2018C: Nalidixic acid (NDX, PubChem CID:4421) in complex with DNA gyrase subunit A (gyrA) (2018), extended from 10.5281/zenodo.15511963. pbpmez2018C: Mezlocyllin (MEZ, PubChem CID: 656511) in complex with DD-Transpeptidase (PBP) (2018), extended from 10.5281/zenodo.15478359.