Search method for dominant conformation of optically active molecule

摘要

PROBLEM TO BE SOLVED: To provide a method capable of searching for a predominant conformation of a desired optically active molecule simply and easily in a short time, and suppressing to the necessary minimum search for an isomer conformation structure to be used for a primary structure, and applicable even to the optically active molecule having a large molecular weight and capable of taking a vast number of isomer conformation structures such as a biomolecule.;SOLUTION: In this search method of the predominant conformation of the optically active molecule, a correlation between the isomer conformation structure labeled beforehand from an individual stereoisomer of a simplified model molecule of the optically active molecule and its energy value is analyzed statistically, and the occurrence pattern of a stable conformation structure is extracted, and the predominant conformation of the optically active molecule is searched for based on the occurrence pattern.;COPYRIGHT: (C)2005,JPO&NCIPI