Method for calculating binding free energy, calculation device, and program
AssigneeFujitsu Limited
InventorYoshiaki Tanida
Life of this patent
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Abstract
A method for calculating binding free energy, where the method includes a plurality of steps each including adding a distance restraint potential between a binding calculation target molecule and a target molecule, wherein the method is a method for calculating binding free energy between the binding calculation target molecule and the target molecule using a computer, and wherein anchor points of the binding calculation target molecule in the plurality of the steps are identical anchor points, and anchor points of the target molecule in the plurality of the steps are different anchor points.
Claims12
A method for calculating binding free energy, the method comprising:
- a plurality of steps each including adding a distance restraint potential between a binding calculation target molecule and a target molecule,
- wherein the method is a method for calculating binding free energy between the binding calculation target molecule and the target molecule using a computer, and
- wherein anchor points of the binding calculation target molecule in the plurality of the steps are identical anchor points, and anchor points of the target molecule in the plurality of the steps are different anchor points.
A device for calculating binding free energy between a binding calculation target molecule and a target molecule, the device comprising:
- an adding unit configured to perform a plurality of steps each including adding a distance restraint potential between the binding calculation target molecule and the target molecule,
- wherein anchor points of the binding calculation target molecule in the plurality of the steps are identical anchor points, and anchor points of the target molecule in the plurality of the steps are different anchor points.
Dependencies are inferred from the claim text.