CALCULATION METHOD OF BINDING FREE ENERGY, CALCULATION DEVICE OF BINDING FREE ENERGY, PROGRAM, SCREENING METHOD OF COMPOUND

摘要

A calculation method of binding free energy, which includes: calculating solvation energy (ΔG₁) between a solvent and a compound; and calculating an energy change (ΔG₂) between a bound state (λ=0) where the compound and a protein are bound, and an unbound state (λ=1) where the compound and the protein are not bound, wherein the calculating the energy change (ΔG₂) includes: determining a distance (D_th), within which structure sampling is performed; calculating a change in binding energy (ΔG₂₁) between the compound and the protein within a distance equal to or shorter than the distance (D_th), calculating a change in solvation energy (ΔG₂₃) between the solvent and the compound with ignoring an influence of the protein, calculating a change in binding energy (ΔG₂₂) between the compound and the protein with interpolation, and calculating a correction term (ΔG₂₄) with respect to a standard state.