The impact of molecular dynamics on drug design: applications for the characterization of ligand–macromolecule complexes

•Which molecular dynamics (MD) techniques are available for drug design?•How is MD used to investigate ligand–macromolecule complexes?•How are MD studies applied to human and non-human therapeutic targets?•What are the latest advances in the field of MD? Among all tools available to design new drugs, molecular dynamics (MD) simulations have become an essential technique. Initially developed to investigate molecular models with a limited number of atoms, computers now enable investigations of large macromolecular systems with a simulation time reaching the microsecond range. The reviewed articles cover four years of research to give an overview on the actual impact of MD on the current medicinal chemistry landscape with a particular emphasis on studies of ligand–protein interactions. With a special focus on studies combining computational approaches with data gained from other techniques, this review shows how deeply embedded MD simulations are in drug design strategies and articulates what the future of this technique could be. An overview on molecular dynamics (MD) studies illustrating the range of applications in the field of drug design.