| 摘要 |
Provided is a ligand analysis method using molecular vibrational frequency which comprises the following steps: a first step of acquiring information on three-dimensional conformation of a candidate ligand; a second step of converting the conformation of the candidate ligand into a structure at a minimum energy level by geometrically optimizing the data; a third step of calculating an oscillation frequency of the candidate ligand molecule having a conformation at the converted minimum energy level; and a fourth step estimating a portion which activates a receptor or bind to the receptor among the candidate ligand functional groups by using the oscillation energy. Accordingly, by using an oscillation frequency pattern of a molecule of the ligand molecule, extraction of a crucial functional group on the ligand is possible. Furthermore, the portion involved in a binding and activation with an actual receptor are predicted among a number of functional groups of the ligand. |
