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

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 (G), and a second step of calculating energy change (G) between a binding state (=0) in which the compound and protein are bound together and a non-binding state (=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 (G) between the compound and protein which have a distance equal to or less than distance (D); calculating solvation energy change (G) between the solvent and compound while taking no account of the effect of the protein; calculating binding energy change (G) between the compound and protein through interpolation; and calculating a correction term (G) for a standard state.