engleski

Application of cluster analysis in search pf čpw-energy conformations by the overlapping spheres method

In ordeer to achieve a general procedure for molecular fragmentation in the overlapping spheres (OS) method, aimed to search low-energy conformations, cluster analysis (Ward's method) was applied. The center of the central sphere was situated at the geometrical center of the larger of two clusters, i.e., molecular fragments. The new procedure was tested on three aliphatic hydrocarbon molecules with various degree of branching, an on three diastereomerts of copper(II) bis-chelated with 1-[N(tert-butoxycarbonyl)-2-hydroxymethylcyclopropane-1-carboxylic acid. The newly proposed procedure is more efficient than the old one (based on topological fragamentation) and is suitable for automation. However, Ward's method offers little or no advantage for molecules possessing some kind of symmetry, yielding virtually identical fragments.

cluster analysis; Ward's method; conformational analysis; global optimization; amino acids; copper(II) complexes

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