Abstract
A long-range electrostatic interaction is one of the extremely important forces in analyzing the structure and the function of proteins. Recently, the exact electrostatic potential (ESP) can be estimated based on the all-electron wave function of protein. However, because the post-processing cost is very expensive, it also requires the heavy computational resources and consumes long CPU time. In this research, it succeeded in the new development of the processing program by GPU, and the great speed-up of ESP estimation based on the quantum chemical calculation. For 51 residues insulin, it was 12 minutes using GPU (Tesla C870) whereas it took 16 hours in CPU, which showed the 79 times acceleration. This corresponds to the 63% of the peak performance of GPU.
