Journal Article Research Support, Non-U.S. Gov't fast multipole method molecular dynamics calculation MPI parallelization Pharmaceutical Preparations RESPA SHAKE/RATTLE angle dependence Morse-type function anisotropic partition tree atomic pressure bond dissociation potential function for classical AA-MD efficient MPI communication electrostatic interaction exascale supercomputers high-performance computing large-scale systems liquid state mean square displacement mixedmicelle molecular dynamics molecular dynamics calculations molecular dynamics simulation multiple time-step periodic boundary condition polymer fracture quartic function rectangular unit cell self-diffusion coefficient simulation