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The change from the Hartree Fock to the MP2 level is the most significant effect for the acetylene HX complexes, increasing the calculated H-bond energy values by about 4.5 kJ·mon−1 on average.
However, the effective density (ρ e) of the NPs in the three dispersions decreased with increasing amounts of FBS in the stock preparation thus increasing the calculated deposition factor.
With respect to the variation index (Table 7), all obtained values are positive which means that vulnerability index was reduced by removing one parameter of DRASTIC method and thereby increasing the calculated vulnerability.
Note that some authors have chosen to 'correct' the AG by increasing the calculated value rather than adjusting its expected range.
Increasing the calculated polar surface area was found to be a good strategy for reducing brain penetration whilst retaining drug-like properties.
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Therefore, this method would greatly increase the calculated amount.
A decrease of pH reduces the equilibration temperature spread and slightly increases the calculated in situ temperature (Fig. 6).
(4) Employing COSMO and CIS together always increases the calculated absorption energies compared to CIS alone, but the change is much larger for bare anions than for explicitly hydrated anions.
In this case, as the concentration of trimerbody B1.8 increased, the calculated ka diminished from 4×105 M−1 s−1 (12.5 nM trimerbody) to 2×104 M−1 s−1 (800 nM trimerbody).
Including the alkylated PAHs, again with an assumed RPF of 1, increased the calculated mean and 95th percentile risk level by a factor of approximately 1.5.
Probably, there should be a penalty (increased energy expenditure) for increasing the complexity, calculated by downscaling the fitness by a factor.
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CEO of Professional Science Editing for Scientists @ prosciediting.com