All-atom simulations

All-atom simulations are detailed computer models that mimic molecules at the atomic level, including every atom in a system such as proteins, water, or other molecules. By applying physical laws, these simulations predict how molecules move and interact over time, helping scientists understand their behavior, function, and interactions. This detailed approach provides insights into processes like drug binding or protein folding, offering a virtual window into molecular dynamics with high precision. While computationally intensive, all-atom simulations are valuable tools for studying complex biological and chemical systems in a realistic, detailed manner.