Development of molecular-shape analysis method based on the electronic structure calculation and its application to the "shape-activity" correlation

Abstract

A new method of defining molecular shape is proposed. In this method, electronic structure calculation is applied to define the outer surface of a molecule given as an isovalue surface of the potential energy surface for interaction between a target molecule and a probe ion. In the present study, proton is introduced as an ion probe. the "ion probe"-"target molecule interaction. This method is applied to investigate the shape of H_2 O. We have obtained a closed surface of H_2O corresponding to the oxygen lone pairs. Shape similarity of deformed water molecules are numerically evaluated by referring to the calculated isovalue surface, Another application is carried out to glucose and psicose in order to see correlation with their biological activity.