Inside Cover, Volume 33, Issue 24


Abstract

original image

As presented by Chuan Li, Lin Li, Jie Zhang, and Emil Alexov on page 1960, the image shows the distribution of electrostatic field mapped onto the surface of the adeno-associated virus, PDB ID 3KIC. The structural file, after a standard protonation, contains approximately 484,500 atoms. The corresponding potential map is obtained by numerically solving the Poisson-Boltzmann equation in a box domain of size 407Å × 407Å × 407Å and 815 × 815 × 815 mesh points in total via the MPI-parallelized DelPhi program utilizing 100 CPUs. The iteration algorithm converged within less than three minutes at 100 CPUs without reaching the saturation point, indicating that employing more CPUs will further reduce the computational time.

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