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Abstract

The present invention provides a method of acquiring proteins with high affinity by computer-aided design, which comprises the steps of: 1) based on a known cocrystal structure of a complex of a protein and a target molecule, determining candidate mutation sites of the protein; 2) simulating amino acid mutations in candidate sites of the protein in turn by computer so as to acquire optimized structures; 3) searching out conformations of the optimized structures acquired in step 2) by computer; 4) analyzing the total energies and root mean square deviations of the conformations acquired in step 3), and then selecting conformations with minimized energy and less root mean square deviations to analyze binding energies binding to the target molecule and to acquire simulative structures; and 5) based on the simulative structures acquired in step 4), predicting and validating mutated proteins with high affinity.

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First Claim