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The molecular orbitals (MOs) are obtained from multiconfiguration (MC) SCF calculations for use in the subsequent MR-AQCC approach.
Emerging evidence indicates that the "bad genes" are more common among Chinese women, in whom permanent iatrogenic heart damage is much more frequent, which changes the risk-benefit calculations for use of this drug.
In order to speed FMCT calculations for use with large numbers of query compounds, we also created a reduced version of the full BindingDB table, which is filtered to include only a few representative compounds for each protein, as detailed below.
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Thus, we can use perplexity and slightly modify its calculation for use as our criterion function.
The IMF's calculations for Britain use data for 2010, when the 50% tax rate introduced by Alistair Darling was in force.
Calculations for the use of the U3Si2 LEU fuel in low-power research reactors were made.
We performed molecular docking calculations for DCA using the x-ray structure of Shp2 (PDB code: 2SHP) [32].
The data sources, along with the method of calculation for their use are presented in Table 3.
Unit price calculation for resource use was primarily based on the methods published by Krauth et al. [ 24].
On the other hand, fast MC codes have been developed to improve the speed of dose calculation for clinical use.
A new version debuts today, and adds a lot thanks to built-in conversions and a way to essentially 'favorite' calculations for easy later use.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com