engleski

Iterative method for finding the low-energy conformations based on minimization of excluded volume

Iterative method based on minimization of van der Waals (exclucded) volume inseide of the sphere centered at the geometrical centre of molecule was used to generate low-energy conformations starting from an arbitrary conformation. The model (model of overlapping spheres, OS) was further developed to be capable to place the center of the sphere at the any point definde by the atom coordinates of any molecular segments (side chain, functional group etc.). It the centre of the sphere is situated at the geometrical centre of the whole molecule, the method is very efficient for unbranched molecules; situating the sphere centre at he geometrical centre of the specific moelcular segments makes is, however, mofe efficient, especially of conformational analysis of branched and cyclic molecules (cyclohexane derivatives, copper chelates). Set of simple rules based on topological and geometrical properties of molecule was proposed in order to enable the convergention to lower minimum.

model of overlapping spheres; free volume; copper chelates

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