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We initially calculated a large number (n = 2644) of protein characteristics for each P1-ATPase sequence.
The U.S. EPA calculated a large number of BMDLs but emphasized some that correspond to a range of about 0.09 0.7 mg/day.
First, we calculated a large number of various descriptors for all of the catalysts derived from the precursors shown in Scheme 2 (168 descriptors for each catalyst, see summary in Table 2 and complete list in the Supporting Information).
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If statistically non-significant differences were calculated, a larger number of study patients of at least 300 to 2,000 patients in each group would have been required to guarantee sufficient statistical power, for example, for the inflammatory biomarkers PCT, CRP and WBC with respect to diagnosis or prognosis.
ChemDes integrates seven toolkits to calculate a large number of molecular descriptors and fingerprints, including Pybel [43], RDKit, CDK, Chemopy, BlueDesc PaDEL, jCompoundMapper [44].
A major computational requirement of the method, however, lies in the need of calculating a large number of multidimensional integrals at each time step a numerical task for which both accurate and economic algorithms are required.
Existing software, like the programs we used and describe in the experimental section, can calculate a large number of descriptors, considering the molecule as whole, or counting smaller molecular parts, like atoms or molecular groups.
More specifically, BioTriangle can calculate a large number of molecular descriptors of chemicals from their topology, structural and physicochemical features of proteins and peptides from their amino acid sequences, and composition and physicochemical features of DNAs/RNAs from their primary sequences.
The generated output files were used by CODESSA to calculate a large number of constitutional, topological, geometrical, electrostatic, quantum-chemical, and thermodynamic descriptors.
By calculating a large number of relevant structures housing different numbers of picoline and aqua/hydroxo/oxo ligands in different redox states, different protonation states, isomers, and possible spin states, detailed insight was gained.
The expected arrival of a large number of genomes, in particular in genus Frankia and relatives, may yield more closely related genomes on which to calculate a larger number of conserved genes than is possible in strains with different host infectivity spectra that have diverged for several millions of years with a reduced core genome.
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