molecular dynamics

in drug design
https://doi.org/10.1351/goldbook.MT06969
@[email protected] is a simulation procedure consisting of the computation of the motion of atoms in a molecule or of individual atoms or molecules in solids, liquids and gases, according to @[email protected]'s laws of motion. The forces acting on the atoms, required to simulate their motions, are generally calculated using molecular mechanics force fields.
Source:
PAC, 1997, 69, 1137. (Glossary of terms used in computational drug design (IUPAC Recommendations 1997)) on page 1146 [Terms] [Paper]