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Simulating the polymer phase on the atomistic scale would require large efforts in dealing with large numbers of degrees of freedom as well as substantial computational cost.
Numerical examples demonstrate that the POD method using 4 POMs can obtain accurate limit cycle oscillation (LCO) results with substantial computational cost savings, compared with 12 RRMs by the Rayleigh Ritz method.
Even when subject-level genotypes are available, due to the substantial computational cost of the typical genotype imputation, there is a need for faster imputation methods.
The truncated-protomer systems were used to re-evaluate the most likely protonation state of selected side-chains using the free-energy perturbation (FEP) method; the substantial computational cost of this methodology is what motivated the truncation of the protein.
For larger values of N, the normal approximation will be more accurate for the distribution of the test statistic, but the corresponding computation time will also increase linearly with N, and this might lead to a substantial computational cost when we want to do the analysis for multiple segments with varying sizes located at different positions in the genome.
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Because of the fundamental approach, our calculations require substantial computational costs depending on the size of the systems, i.e., the number of atoms in the unit cell.
On the one hand, ICT systems inherently exhibit lateral inhomogeneity and capturing it requires supercells that are sufficiently large to contain both charged and uncharged molecules, which is associated with substantial computational costs.
Substantial computation cost can then be saved.
The paper displays some Monte Carlo experiments with simulated data to illustrate that this additional rejuvenation step improves the performance of the smoothing algorithms with no substantial additional computational costs.
The application of upscaling techniques could lead to substantial reductions in computational cost.
SAGT, combined with the AUSMPW+ scheme proposed in Part I of the present work, not only provides an accurate solution but also reduces the grid dependency of a numerical scheme without a substantial increase in computational cost.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com