We will develop the new quantum chemical software based on ProteinDF, which is suited for the simulation on proteins. It will support quantum chemical calculation of a 1,000 residues proteins, ab initio molecular dynamics calculation of a dozens of residues proteins, and the integrated environment through which we can easily and intuitively operate the simulation.

In addition, all-electron and/or structural optimization calculations of important proteins will be carried out systematically, and a database of the computational results will be constructed. Coupling of these targets, we will aim at development of the global standard software and database.