conformational analysis

in drug design
https://doi.org/10.1351/goldbook.CT06956
@C01259@ consists of the exploration of energetically favourable spatial arrangements (shapes) of a molecule (conformations) using molecular mechanics, @M03985@, quantum chemical calculations or analysis of experimentally-determined structural data, e.g., NMR or crystal structures.,Molecular mechanics and quantum chemical methods are employed to compute conformational energies, whereas systematic and random searches, Monte Carlo, @M03985@, and distance geometry are methods (often combined with energy minimization procedures) used to explore the conformational space.
Source:
PAC, 1997, 69, 1137. (Glossary of terms used in computational drug design (IUPAC Recommendations 1997)) on page 1141 [Terms] [Paper]