Patent ID: 8078432

Claim:
A binding evaluation method comprising: a step S 1 of detecting a binding position of an evaluation target molecule in which internal energy, calculated using a classical molecular dynamics method, of a targeted model for analysis formed from a macromolecular compound and the evaluation target molecule takes on a minimum value as a binding position with respect to an active site, as a preprocess; a step S 2 of setting each of initial values of a wave function Φ(r) and an effective potential V(r) regarding a restricted region (G); a step S 3 of calculating the initial values of charge density ρ(r) based on all electrons in the restricted region (G) by assigning the initial values of wave function Φ(r) to a formula (1): ρ( r )=ΣΦ*( r )Φ( r ) (1); a step S 4 of calculating the wave function Φ(r) in the restricted region (G) by solving a Schrödinger wave equation (2): [ - 1 2 ⁢ ∇ 2 ⁢ + V ⁢ { r , ρ ⁡ ( r ) } ] ⁢ Φ ⁡ ( r ) = ɛ ⁢ ⁢ Φ ⁡ ( r ) ; ( 2 ) based on the initial values of the effective potential V(r) and those of charge density ρ(r); a step S 5 of determining the charge density ρ(r) by assigning the wave function Φ(r) derived from the Schrödinger wave equation (2) to the formula (1); a step of S 6 of determining whether or not the charge density ρ(r) equals the charge density ρ(r) derived in the previous calculation and determining the charge density ρ(r) which satisfies the Schrödinger wave equation (2) and equals the previous charge density ρ(r) by repeatedly solving the Schrödinger wave equation (2) until the charge density ρ(r) currently determined equals the charge density ρ(r) previously determined; a step S 7 of calculating LUMOf + (r) and HOMOf − (r) as values of Fukui functions (3) and (4): f + ⁡ ( r ) = 1 Δ ⁢ ⁢ N ⁢ { ρ N + Δ ⁡ ( r ) - ρ ⁡ ( r ) } ( 3 ) f - ⁡ ( r ) = 1 Δ ⁢ ⁢ N ⁢ { ρ N ⁡ ( r ) - ρ N - Δ ⁡ ( r ) } ; ( 4 ) in the restricted region (G) by assigning the charge density ρ(r) to Fukui functions (3) and (4); a step S 8 of displaying the LUMOf + (r) and the HOMOf − (r) by images; and a step S 9 of identifying a binding site between the evaluation target molecule and the macromolecular compound, wherein the steps S 1 to S 9 are based on at least numerical calculations using a computer.