Development of the quantum-calculation system for proteins based on the density functional method program ProteinDF

Abstract

To elucidate delicate properties of proteins with high accuracy, we have developed a density functional (DF) program, ProteinDF which can treat the whole protein as a molecule. We have developed as a ProteinDF system extending the functions and performances under the "Frontier Simulation Software for Industrial Science" and it was attained to be able to execute all-electron DF calculation on proteins up to the size of the order of the one hundred residues with few trial and errors in practicable time at present. We are now developing the ProteinDF system for the simulation of protein reactions based on the all-electron structure under "Revolutionary Simulation Software" projects of MEXT. We first plan to develop the methods for optimization of the molecular structure of protein, treatment of protein in the solvent and all-electron calculation on very large-sized protein. The database of protein wavefunctions and high performance GUI are also developed in this project. We will argue about the whole system image and its future view with some results.