Studies of coordination compounds of divalent Pd and Pt ions with avibactam and their ability to inhibit the OXA-48 β-lactamase.

Quantum Chemistry Calculation Files (.fchk): These files are the results of calculations performed using Gaussian software. They contain detailed information about the electronic structure of the studied molecules, such as molecular orbital energies, electron density distribution, and dipole properties. The .fchk (formatted checkpoint) format allows for easy processing and analysis of results using tools like GaussView.Files with Electrostatic Potential (MEP) Maps and Electron Density: The .cube format files contain three-dimensional data grids representing the distribution of electron density and electrostatic potential around molecules. These data are crucial for visualizing and analyzing molecular surface properties, which helps in understanding chemical reactivity and intermolecular interactions.Molecular Dynamics Simulation Files Using AMBER Software: These files contain atom movement trajectories over time, obtained from molecular dynamics simulations. These data enable the analysis of system dynamics, the study of conformational changes, and the investigation of chemical reaction mechanisms at the atomic level.