Since 2020, aggregated from related topics
Molecular dynamics simulations are computer simulations used to study the behavior and interactions of atoms and molecules over time. By simulating the motion and interactions of individual particles within a system, researchers can investigate the physical and chemical properties of materials at the atomic level. These simulations can provide insights into processes such as diffusion, conformational changes, and chemical reactions, and are widely used in fields such as chemistry, physics, materials science, and biochemistry. Molecular dynamics simulations are often used to complement experimental data and provide a detailed understanding of complex molecular systems.