Published June 3, 2026
| Version v1
Dataset
Open
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
- 1. The University of Burdwan
- 2. University of Burdwan
Description
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
Files
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