Molecular dynamics simulations are computer-based methods used to study the physical movements of atoms and molecules over time. By applying the laws of physics, these simulations allow researchers to observe how particles interact, move, and change in response to various conditions, such as temperature and pressure. These simulations are valuable in fields like chemistry, biophysics, and materials science, helping scientists understand complex systems, predict behaviors, and design new materials or drugs. They provide insights that are often difficult to obtain through experimental methods alone, making them a powerful tool in scientific research.