PROTEIN THREE-DIMENSIONAL STRUCTURE PREDICTION METHOD

摘要

PPROBLEM TO BE SOLVED: To provide a method of determining which sequence fragment is firstly subjected to structure optimization by using the entropy of the sequence fragments of all the length and all the positions calculated from the sequence of protein whose structure is predicted when performing protein three-dimensional structure prediction. PSOLUTION: The structure optimization of protein having short sequence fragments is given priority over protein having long sequence fragments, and the optimization of the sequence fragments having the same length and having small entropy is sequentially given priority, and the energy optimization of the sequence fragments to be optimized afterwards including the sections of the fragments optimized beforehand is performed by scheduling. As for the optimization of each fragment, structure prediction is performed by optimizing the structure for minimizing total energy by calculating the sum of the mean power field potentials of all pairs of residual bases in the fragments and the sum of molecular dynamics potentials among all atoms in the fragments supposing that the all the residual bases are glycine, wherein CO and HH are added to the residual bases at both ends of each fragment. PCOPYRIGHT: (C)2010,JPO&INPIT