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The structural and vibrational properties of the compound were also studied by computational methods of ab initio at DFT/B3LYP/6-31++G d DFT/B3LYP/6-31++G d+G(d,p) (3) levels of theory.
The structural and vibrational properties of the compound were also studied by computational methods of ab initio performed on the compound at DFT/B3LYP/6-31++G d DFT/B3LYP/6-31++G d+G(d,p) (3) level of theory.
Differentially regulated genes were also uploaded in Pathway Studio 6.0 (Ariadne genomics Inc., Rockville, MD) with the M. tuberculosis H37Rv database to explore the cellular context of differentially expressed genes by computational methods of protein network identification.
An overarching goal of this work is to provide context for the errors produced by computational methods of identifying grass pollen and to explore whether identification of grass pollen by human analysts in future work may provide reliable records of ancient grass diversity.
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Experimentally-determined datasets representing non-interacting protein pairs are virtually lacking; thus limiting the development of negative models by computational methods to compare against the positive datasets.
Formulation screening can be informed by computational methods in terms of aggregation propensity, long-term stability [ 56], and selection of excipients [ 57].
A high conservation of coding regions precludes us from prediction of such enhancers by computational methods, thus further experimental studies of such cases are needed.
The hypothesis can be tested, firstly, by computational methods constructing 3D models of selected GC candidates using available crystal structures as templates.
Although annotated by computational methods, TISs in categories of both CDC and HSC are believed to be highly reliable [ 22, 25, 26].
In protein interaction data sets generated by the computational methods of gene co-occurrence and gene neighborhood, a weakly significant correlation between number of interactions and evolutionary rate remained when expression levels were statistically controlled [ 7].
In absence of a family-based genetic information, a valid alternative to the experimental approach is provided by computational methods which estimate, by means of specific criteria, haplotypes from the set of genotypes extracted from a population of individuals.
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