The barriers calculated at these lower levels of QM/MM treatment were, however, typically significantly different from experiment by 50% or more.
Rhinomanometry-derived NR is "defined as the pressure gradient of 150 Pa divided by the airflow rate at this pressure gradient," whereas the CFD-derived NRs presented here were calculated at much lower pressure drops that correspond to resting breathing, consistent with the likely breathing state of patients during self-evaluation of symptoms.
An IMD score (based on crime, education, skills and training, employment, health and disability, housing and services, income, and living environment) calculated at the lower layer super output area (SOA) level (a census based geography containing on average 1 500 people [ 22]) was assigned to each postcode based on the SOA the postcode fell within using data from the 2001 Census.
Numerical results for skin friction coefficient are calculated at upper and lower wall of the channel.
Specifically, a general overestimation of the BEM calculated power at lower wind speed and an underestimation at higher wind speed are evident.
Scores are calculated at small geographical areas (lower super output areas (LSOA), each containing ∼1500 people), but there may still be some variation in deprivation within each LSOA which is not captured in this analysis.
If the Rfree of the refinement at resolution Y (calculated at resolution X) is lower than the Rfree of the refinement at resolution X (calculated at resolution X), then the additional higher resolution data between resolution X and Y is contributing meaningfully to the refinement and improving the overall structure.
The radial earth pressure on the pipe is calculated at five different locations (Invert, lower haunch, springline, upper haunch and crown) and then compared with the values obtained using the numerical model.
QM/MM calculations with higher levels of QM theory gave barriers that were considerably lower than those calculated at the AM1/CHARMM22 level.
We demonstrated that combined treatment with equipotent doses of vorinostat and 5′-DFUR for 96 h resulted in synergistic antiproliferative effects in LoVo, LS174T and SW620 cells as shown by CIs values that were always lower than 0.8, calculated at 50% (CI50) or 75% (CI75) of cell lethality (Table 2).
