A METHOD FOR SIMULATION OF A PROTEIN MOLECULAR SHAPE USING A MULTIPOLE DEFORMATION EXPRESSION

摘要

A method for simulating a protein molecular shape by using multipole deformation expression is provided to parameterize surface shapes of protein in a numerical formular of multiples by simulating complex shapes of protein molecules in detail as the size of multipoles is increased by using multipole deformation expression, thereby helping studies on interaction between protein molecules or interaction between protein molecules and ligands. Atom coordinates of a protein molecule are inputted. The atom coordinates of the protein molecule are projected to a unit spherical surface divided into small triangular elements to obtain only atom coordinates having the maximum distance from each triangular element. A multipole moment which is a parameter of a curved surface function, is obtained.