Iterative method for finding the low-energy conformations based on the concept of molecular volumes
Nenad Raos · Journal of Computational Chemistry · 2000
The recently proposed overlapping spheres (OS) method (Raos, N. Croat Chem Acta 1999, 72, 727) finds low-energy conformations by minimizing the repulsion potential dependent on the free molecular volume inside the sphere with radius Rv. The sphere is situated at the geometrical center of the molecule or at the center 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, based mostly on the topological considerations, were derived from the results of successfull optimizations. © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 1353–1360, 2000