Molecular dynamics

Molecular dynamics (MD) is a form of computer simulation in which atoms and molecules are allowed to interact for a period of time by approximations of known physics, giving a view of the motion of the particles. This kind of simulation is frequently used in the study of proteins and biomolecules, as well as in materials science. It is tempting, though not entirely accurate, to describe the technique as a "virtual microscope" with high temporal and spatial resolution. Whereas it is possible to take "still snapshots" of crystal structures and probe features of the motion of molecules through NMR, no experiment allows access to all the time scales of motion with atomic resolution.Richard Feynman once said that "If we were to name the most powerful assumption of all, which leads one on and on in an attempt to understand life, it is that all things are made of atoms, and that everything that living things do can be understood in terms of the jigglings and wigglings of atoms." Molecular dynamics lets scientists peer into the motion of individual atoms in a way which is not possible in laboratory experiments.