molecular dynamics

in drug design
https://doi.org/10.1351/goldbook.MT06969
@M03985@ 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 @N04135@'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]
Citation: 'molecular dynamics' in IUPAC Compendium of Chemical Terminology, 3rd ed. International Union of Pure and Applied Chemistry; 2006. Online version 3.0.1, 2019. https://doi.org/10.1351/goldbook.MT06969 RIS BibTex EndNote
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Last revised: February 24, 2014