LIGAND SEARCHING DEVICE, LIGAND SEARCHING METHOD, PROGRAM, AND RECORDING MEDIUM

摘要

A ligand searching device for researching analysis of a receptor-ligand bond. The receptor can be an induced-fit receptor. A ligand searching method, a program, and a recording medium are also disclosed. Analysis calculation of the fundamental vibration of a receptor is conducted, and the fluctuation of the main chain dihedral angle of the receptor in a steady state is calculated. Molecular dynamics calculation is conducted while restraint based on the fluctuations is laid on each atom. Thus, the dynamic structure of a receptor is predicted with higher accuracy. Further, by using the dynamic structure determined by molecular dynamics calculation and an interaction function, the receptor/ligand bond applicable to an induced-fit receptor is predicted with high accuracy.