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 (Dth), 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 (Dth), 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.