METHOD AND APPARATUS FOR DETERMINING MOLECULAR STRUCTURE OF THE PROTEIN

摘要

Disclosed are a method for determining a molecular structure of protein and a device thereof. The disclosed method for determining a molecular structure of protein is a method for determining a molecular structure of protein composed of n number of amino acids (n is an integer equal to or greater than 2) each of which includes a plurality of rotamers. The method includes: a step of selecting a rotamer among the plurality of the rotamers for each of the n amino acids; and a step of determining the molecular structure for protein using the selected rotamer for each of the n number of amino acids. The step of selecting a rotamer for the i^th amino acid among the n amino acids includes: a first step of creating n spheres corresponding to the n number of amino acids and calculating a Voronoi diagram for the n number of spheres; a second step of searching for a neighboring sphere of the i^th sphere corresponding to the i^th amino acid; and a third step of measuring the energy among atoms inside the neighboring sphere of the i^th sphere and measuring the energy of the i^th sphere. For each of the plurality of the rotamers for the i^th amino acid, the first step, the second step, and the third step are performed, and a rotamers with the minimum energy value of the i^th sphere is selected as the rotamer.