Development of the protein quantum chemical calculation system based on the density functional method program ProteinDF

Abstract

Proteins are huge molecules connected with a lot of amino acids, and about 1/3 amount of them contain metal ion. In order to clarify various reactions in proteins by quantum chemistry, our group has developed the density functional method program ProteinDF. ProteinDF can treat the whole protein as a molecule and calculate the all-electron taking in the electron correlation effect. Now, in the RR2002 project, we are studying the functions required for protein research, and are developing the protein quantum chemical calculation system based on ProteinDF. The system consists of 5 sub-systems: (1) integrated GUI, (2) automatic simulation, (3) ab initio molecular dynamics and geometry optimization, (4) module for supercomputer and (5) protein wavefunction database. In this study, we introduce our system with a few concrete calculations.