Conformational analysis consists of the exploration of energetically
favourable spatial arrangements (shapes) of a molecule
(conformations) using molecular mechanics,
molecular dynamics,
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,
molecular dynamics, 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
Cite as:
IUPAC. Compendium of Chemical Terminology, 2nd ed. (the "Gold Book"). Compiled by
A. D. McNaught and A. Wilkinson. Blackwell Scientific Publications, Oxford (1997).
XML on-line corrected version: http://goldbook.iupac.org (2006-) created by M. Nic,
J. Jirat, B. Kosata; updates compiled by A. Jenkins. ISBN 0-9678550-9-8.
https://doi.org/10.1351/goldbook.
