Molecular simulations are computational techniques used to study the behavior and properties of molecules at the atomic level. By using mathematical models and algorithms, researchers can predict how molecules interact, move, and change under various conditions. This approach is widely applied in fields like chemistry, biology, and materials science. These simulations help scientists understand complex processes, such as protein folding or drug interactions, without needing to conduct expensive and time-consuming experiments. Tools like molecular dynamics and Monte Carlo methods are commonly employed to visualize and analyze molecular systems, providing valuable insights into their structure and function.