To provide a protein structure predicting device, a protein structure predicting method, its program and a recording medium for simultaneously constructing the whole stereoscopic structure of protein in a state wherein atoms configuring ligands molecules are connected as a rigid body having not any electric polarity but average atom radius.
In a whole stereoscopic structure preparing process for simplifying a plurality of chain protein including a single chain in a state of ligands being connected, the ligands are treated as a grid body which is not dependent of the kind of atoms, and optimized by using a parameter and function on which the dynamic behavior of protein is reflected so that stereoscopic structure prediction under the consideration of the interaction calculation of the protein and ligands can be carried. Thus, it is possible to construct the much more highly reliable stereoscopic structure of protein suitable for pharmaceutical design or the like at a corresponding speed concerning a large amount of genome array analyzed in the world.
WATANABE YOSHIAKI
IWADATE MITSUO
SHITAKA MAYUKO
Takuya Kashima