| 摘要 |
Provided is a method, in which a computer is used, for calculating the binding free energies of a molecule for which binding calculation is made and a target molecule, wherein the method for calculating the binding free energies includes a plurality of steps for adding a distance constraint potential between the molecule for which binding calculation is made and the target molecule, the anchor points of the molecule for which binding calculation is made in the plurality of steps being the same anchor point, and the anchor points of the target molecule in the plurality of steps being different anchor points. |
