Abstrait

Combining docking and molecular dynamics for accurate binding free energy estimation

Jeong Min

Docking is a computational process that predicts the orientation and affinity of a ligand with a protein. Docking and molecular dynamics (MD) simulations are two widely used computational techniques in drug discovery. Docking is a computational method used to predict the binding mode and affinity of a small molecule ligand for its protein target. Molecular dynamics, on the other hand, is a simulation technique that allows us to study the dynamic behavior of proteins and their interactions with other molecules over time. In recent years, the combination of these two methods has gained popularity in drug design as it can provide more accurate binding free energy predictions.