Molecular dynamics simulation data for TC and SMX degradation

We devised an effective strategy for Laccase–mediator systems (LMS) design by deciphering the mechanisms of degradation of tetracycline and sulfamethoxazole in the presence of different mediators via molecular dynamics simulation. The dataset includes input topology files, simulation parameters, result, and structure. The molecular dynamics simulation result files, including root mean square deviation (RMSD), root mean square fluctuation (RMSF), radius of gyration (Rg), and molecular mechanics/Poisson–Boltzmann surface area (MM/PBSA) calculations. The abbreviations for antibiotics and mediators used in the uploaded files are tetracycline hydrochloride (TC), sulfamethoxazole (SMX), syringaldehyde (SA), gallic acid (GA), syringic acid (Syr), p-coumaric acid (p-CA), caffeic acid (CA), and vanillic acid (VA).