Molecular mechanics global minimum

Molecular mechanics calculations on dendrimer 28 and 15 reveal the existence of several local minima. To obtain the global energy minimum, one-half of... 

In many applications of molecular mechanics it is important that the lowest energy structure, i.e., the global energy minimum, be found. This is particularly true when one would like to model the structures that are predominant in solution, or establish the distribution of all the conformers1161. 

The AMBER-based approach used to model cyclic polyethers and cryptands has also been applied to the study of the Li+, Na+, and K+ complexes of three spherands (Fig. 14.3)12641. Experimentally determined metal ion selectivities were successfully reproduced. A similar AMBER-based model, used for molecular mechanics and dynamics of a cyclic urea-based spherand, was also successful in reproducing its metal ion selectivity12651. A number of new conformations of the spherand, including the global energy minimum, were located using molecular dynamics12651. 

There are two outcomes of a single molecular mechanics calculation the structural geometry of a local eneigy minimum, or the global energy minimum, and the energy value of that minimum. The way these data can be used will be considered separately. 

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