Preferred Label : conformational analysis;
Detailed label : conformational analysis in drug design;
IUPAC definition : 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, i e.g /i , NMR or crystal structures. br/ 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.;
Origin ID : CT06956;
See also
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, i e.g /i , NMR or crystal structures. br/ 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.
