Molecular dynamics simulation in drug discovery utilizes computational models to simulate the movement and behaviour of molecules over time. By mimicking the interactions between drug compounds and their target proteins at an atomic level, researchers can predict binding affinities and study dynamic structural changes. This approach aids in the rational design of drugs by providing insights into molecular interactions, enhancing the efficiency of drug discovery processes. Molecular dynamics simulations offer a powerful tool for understanding drug-protein interactions, energy minimization and optimizing drug candidates for improved efficacy and safety.