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Calculation method of binding free energy, calculation device of binding free energy, program, screening method of compound
Calculation method of binding free energy, calculation device of binding free energy, program, screening method of compound
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机译:结合自由能,粘合剂的粘合装置的计算方法,化合物的粘合剂,筛选方法
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摘要
A calculation method of binding free energy, which includes: calculating solvation energy (”G 1 ) between a solvent and a compound; and calculating an energy change (”G 2 ) between a bound state (»=0) where the compound and a protein are bound, and an unbound state (»=1) where the compound and the protein are not bound, wherein the calculating the energy change (”G 2 ) includes: determining a distance (D th ), within which structure sampling is performed; calculating a change in binding energy (”G 21 ) between the compound and the protein within a distance equal to or shorter than the distance (D th ), calculating a change in solvation energy (”G 23 ) between the solvent and the compound with ignoring an influence of the protein, calculating a change in binding energy (”G 22 ) between the compound and the protein with interpolation, and calculating a correction term (”G 24 ) with respect to a standard state.
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