engleski

Iterative Method For Finding The Low-Energy Conformations Based On The Concept Of Molecular Volumes

The recently proposed overlapping spheres (OS) method (Raos, N Croat Chem Acta 1999,72, 727) for the search of the low-energy conformations finds a minima of the repulsion potential, which depends on the free molecular volume inside the sphere with radius Rv. The sphere is situated at the geometric centre of the molecule or at the centre of a molecular segment. The method was checked on branched alkanes and cyclic molecules (1,4-diethylcyclohexane and copper(II) monochelates with N-alkylated amino acids), yielding in all cases stable conformations with usually lower conformational energy than the “seed” conformations. The simple rules for segmentation of a molecule were derived from the results of successfull optimizations.

molecular mechanics; free volume; N-alkylated amino acids; copper(II)

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