Quantum calculation of proteins by the density functional method program ProteinDF

Abstract

To elucidate delicate properties of proteins with higher accuracy, we have developed a density functional (DF) program, ProteinDF which can treat the whole protein as a molecule. Now, we are developing as a ProteinDF system extending the functions and performances under the "Frontier Simulation Software for Industrial Science" project supported by the IT program of MEXT. When the first all-electron calculation of protein was achieved in 2000, the convergence of DF calculation was extremely difficult and the computational time was extraordinarily long. In this study, it was shown that all-electron DF calculation on proteins could be attained by a practical time without any trial-and-error. We will argue about the whole system image and its future view with some examples of developments and calculations.