| 摘要 |
PROBLEM TO BE SOLVED: To provide a method etc., for precisely calculating binding free energy between a protein and a compound.SOLUTION: A binding free energy calculation method is provided which includes a first step of calculating solvation energy (&Dgr;G), and a second step of calculating energy change (&Dgr;G) between a binding state (λ=0) in which the compound and protein are bound together and a non-binding state (λ=1) in which the compound and protein are not bound together. The second step includes the processes of: determining a distance (D) for structure sampling; calculating binding energy change (&Dgr;G) between the compound and protein which have a distance equal to or less than distance (D); calculating solvation energy change (&Dgr;G) between the solvent and compound while taking no account of the effect of the protein; calculating binding energy change (&Dgr;G) between the compound and protein through interpolation; and calculating a correction term (&Dgr;G) for a standard state. |
