Protein-ligand docking simulations

Protein-ligand docking simulations are computer techniques used to predict how a small molecule (ligand) interacts with a protein's specific binding site. By modeling the shapes and properties of both molecules, the simulation finds the most stable and fitting ways they can connect, similar to fitting puzzle pieces together. This helps scientists understand how drugs or other molecules might bind to proteins, aiding in drug discovery and development. Essentially, it’s a virtual test to see how well a potential drug fits with its target before moving to lab experiments.