Minimized strain energy

The latter structures have the advantage of minimized strain energies, albeit at the expense of diminished delocalization. 

When the goal is visualization rather than quantitative analysis, somewhat less well-refined molecular mechanics models have a valid role to play. For example, the force fields for proteins and nucleic acids and for their metal complexes are in general less rigorous than those for small molecules. Despite this, much useful information has been obtained from structures produced using these force fields. However, it is important not to overinterpret the results in such cases. In particular, the minimized strain energies obtained from such models should be considered to be qualitative estimates at best. 

Binding energies or docking energies are often calculated from minimized strain energies in order to estimate binding strength in macromolecule-substrate interactions. Where such interactions directly involve a metal ion, the approximations likely to have been made in the development of the force field mean that such estimations have questionable validity. 

Minimization of the strain energy C/totai by rearrangement of the nuclei leads to an optimized structure and a value for the minimized strain energy. 

Minimized strain energies are used extensively to model relative stabilities in the design of stereoselective reactions and metal-ion-selective ligands (see Chapters 8 and 9) [65 l20]. in these calculations it is not unusual to interpret energy differences of a few kilojoules per mole as significant. Thus ion-pairing and solva-... 

Binding energies or docking energies are often calculated from minimized strain energies in order to estimate binding strength in macromolecule/substrate... 

Calculated and experimental transition bands (cm- ) and minimized strain energies (kJ mol" ) for [M(sar)]3+ complexes (underscore degenerate state) [240]... 

Figure 2. A plot of log of formation percentage vs. minimized strain energy for the [Co( chxn)3]s system...

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