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Future work has to focus on additional calculation approaches that can minimize the errors in the model parameter values while describing the dissolution behavior.
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Periodic boundary conditions are slower as expected, but not nearly as slow as the theoretical 9 × based on the number of additional calculations, in large part because many unnecessary calculations are avoided due to the distance cutoff.
In addition, a wider spectrum of additional calculations is available.
Lastly, the analyses proposed in this paper rested on two additional calculations.
Also, the additional calculation of a hurdle model on drug utilisation barely affected the results regarding BMI.
The comparison methods are based on the nonparametric, rank-based pattern matching approach of Lamb et al. (Science 2006) with the additional calculation of statistical significance.
[8a] An alternative explanation for the HAT reactivity based on additional DFT calculations was recently offered, and involves spin cross-over from the low-spin (ls) singlet (S=0) state for [MnV(O)(TBP8Cz)(CN)]– to a high-spin (hs) triplet (S=1) state.
We tested this hypothesis through additional calculations on systems 5t, 6t1, and 6t2 (Table 1).
Additional calculations on more detailed structures such as the Chromo domains of hHP1α/H3K9me3 and the non-histone methyl-lysine interaction pair of hHP1γ/G9aK165me3 also indicated large differences in ΔΔ G.
Life cycle inventories are based on manufacturers' data combined with additional calculations and assumptions.
Additional calculations were performed on nickel and nickel-hydrogen systems with vacancy, which confirmed that defects had a higher impact on the elastic constants of nickel than the solute.
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