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The molecular modelling studies indicate that SMZ(0) is the species that effectively participates in the oxidation process.
Raman and molecular modelling studies indicate the persistence of the Te⋯O carbonyl) interaction in the solution (CHCl3) and gas-phases, respectively.
The modelling studies indicate that the introduction of the second sound wave should be without any change in frequency with respect to the first wave in order to obtain maximum cavitational effects and hence resulting in higher chemical yields.
Outcrop and analogue modelling studies indicate that upward widening zones of distributed deformation, often monoclinal folds, form above blind normal faults and are particularly common features at the depositional surface during the early stages of rifting.
Our modelling studies indicate that the longer, inflexible DG loop of HAdV-D48K would be likely to sterically hinder the HAdV-D48K: CAR interaction at the β-interface to a greater extent than the more modest inhibition of the smaller and more labile loop of HAdV-D26K, which in turn would exhibit more inhibition of CAR binding than that of HAdV-C5K, where no steric inhibition is observed.
Molecular modelling studies indicate that boronic acid binds to lysine residues Lys51 and Lys94 of HDM2 (Ref. 107).
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Molecular modelling studies indicated a tendency to be structured around the central β-turn of the VEGF81 91 β-hairpin in most synthesized cyclic compounds.
Molecular modelling studies indicated that the high potency of 12, the most cytotoxic compound of the whole series, could be due to larger number of intermolecular interactions and to the best position of the naphthalimido rings, which favours π π stacking interactions with purine and pyrimidine bases in the DNA active site.
Molecular modelling studies indicated that the [−1A]N-TIMP-3 mutant has additional stabilizing interactions with the catalytic domains of ADAM17, ADAMTS-4 and ADAMTS-5 that are absent from complexes with MMPs.
The results of this modelling study indicate that CAD is a cost-increasing strategy in all units regardless of screening volume because the cost of purchasing CAD equipment, and the incremental assessment cost outweighs the savings arising from the shorter reading time.
This article reports results of a modelling study indicating that carbon nanotubes (CNTs) grown on fibers are effective in suppressing stress concentrations at the fiber/matrix interface.
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