AMINO ACID SUBSTITUTION SITE SELECTING DEVICE FOR PROTEIN MOLECULE, SUBSTITUTION AMINO ACID SELECTING DEVICE, AMINO ACID SUBSTITUTION SITE SELECTION METHOD, SUBSTITUTION AMINO ACID SELECTION METHOD, PROGRAM AND RECORDING MEDIUM

摘要

PROBLEM TO BE SOLVED: To provide an amino acid substitution site selecting device for a protein molecule capable of properly selecting an amino acid substitution site of a protein and capable of obtaining a highly functional mutein.

SOLUTION: An amino acid substitution site selecting device includes: means 102 for acquiring a three-dimensional structure of a complex of a protein and a ligand; means 130 for giving a force field parameter to each atom of the structure; means 140 for performing a molecular simulation; means 150 for creating a list of amino acid residues capable of contacting with the ligand; means 160 for calculating the sum energy of van der Waals repulsive energy and electrostatic interaction energy between the amino acid residues and the ligand; means 170 for creating a list associating the each amino acid residue with the each sum energy; and means 180 for preferentially selecting the amino acid residue with the larger sum energy in sequence as a amino acid substitution site.

COPYRIGHT: (C)2012,JPO&INPIT