Molecular simulation is a computational technique used to study the behavior of molecules and materials at the atomic or molecular level. By using mathematical models and algorithms, researchers can predict how molecules interact, move, and change over time. This approach helps scientists understand complex systems, such as proteins, polymers, and nanomaterials, without needing to conduct expensive and time-consuming experiments. These simulations can be performed using various methods, including molecular dynamics and Monte Carlo simulations. They provide valuable insights into chemical reactions, material properties, and biological processes, aiding in fields like drug discovery, materials science, and biochemistry.