METHOD FOR SEEKING DOMINATING CONFORMATION OF OPTICALLY ACTIVE MOLECULE

摘要

A method for seeking a dominating conformation of an optically active molecule in which the correlation between a labeled isomer conformation structure and its energy value in consideration of the stereoisomerism of a simplified model molecule of the optically active molecule is statistically analyzed, an appearance pattern of a stable conformation structure is extracted, and a dominating conformation of the optically active molecule is sought referring to the appearance pattern. This seeking method can be applied to optically active molecules having a large molecular weight such as organic molecules and capable of having a huge number of isomer conformation structures. The time and labor required to seek isomer conformation structures used for initial structures can be decreased to an irreducible minimum limit. Thus, a desired dominating conformation of an optically active molecule can be simply and easily sought in a short time.