Reactive molecular dynamics simulations of atenolol first steps degradation by 9CL6 ammonia monooxygenase

The persistence of beta-blockers like atenolol in aquatic environments necessitates efficient remediation strategies, such as enzymatic biodegradation. This study employs reactive molecular dynamics (rMD) simulations to investigate the initial degradation steps of atenolol by the oxidoreductase 9CL6