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Optimized Parallelization of Boundary Integral Poisson-Boltzmann Solvers
By considering the advantages of current algorithms and computer hardware, we focus on the parallelization of the treecode-accelerated boundary integral (TABI) PB solver using the Message Passing Interface (MPI) on CPUs and the direct-sum boundary integral (DSBI) PB solver using KOKKOS on GPUs.
MLIMC: Machine learning-based implicit-solvent Monte Carlo
Monte Carlo (MC) methods are important computational tools for molecular structure optimizations and predictions.
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