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AGRA calculates BCS for a single gene list in three steps: (i) calculation of protein BCS; (ii) calculation of gene symbol BCS; and (iii) calculation of gene list BCS.
Simplifications to the model are: (i) calculation of the composite elastic and plastic strain is decoupled and (ii) when calculating the composite plastic strain, the reinforcement is taken to be perfectly rigid while the matrix is assumed to deform with no volume change according to a Hollomon power law.
Modifications to the low-pressure mechanism have been strictly limited to (i) calculation of high pressure values for reactions in the fall-off regime and (ii) distinction of the isomeric forms of heptenes.
A model is presented that enables the (i) calculation of h/r from the individual compression force profiles at fractional deformations lower than 0.1, thus applicable for brittle capsules and for elastic plastic capsules and (ii) calculation of Eh by comparison with FEM data at that h/r.
The AM1/ZINDO CI calculation also indicated that the strongest UV absorption peak of PBO was blue shifted with increasing torsion angle.
(i) Calculation of saturation-dependent coefficients (pressure and voltage) for the next time step.
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The results are in line with SIMMER-III calculations obtained in the past for UBAs in other ADS designs.
Thus, these correlated calculations were entirely within the INDO model and will be called INDO-MRSDCI calculations, henceforth.
In Fig. 3, we present the combined optical absorption spectrum of S-borozene, obtained from our INDO-MRSDCI calculations.
The INDO-MRSDCI calculations presented here involved construction and diagonalization of very large CI matrices running into millions of configurations, because simultaneously several states were targeted.
Just as for CIM-NPCI calculations, the 16,000,000 trait-locus associations were interrogated to produce 16,000 NPCIs and 16,000 non-selective NPCIs.
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