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Molecular modelling studies revealed that these compounds interacted simultaneously with the catalytic active site (CAS) and the peripheral anionic site (PAS) of AChE.
Homology modelling studies revealed the exposed nature of these sites on the capsid surface, providing supportive structural data that these two sites are likely to be associated with putative variant-specific epitopes.
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Molecular modelling study revealed different binding modes which might underlie the observed opposing biological activities.
The modelling study reveals that compressive shear failure, rather than tensile failure, is the dominant failure mechanism in the caved strata above the mined-out area.
Our review of past modelling work revealed that most studies employ economic equilibrium modelling and focus on ethanol fuels, especially with maize as feedstock.
Molecular modelling studies clearly revealed the inhibition potential of the identified major constituents quercetin and apigenin of PAFE2 by its lowest binding energy and estimated inhibition constant (K i ) values.
For instance, analytical studies revealed TiO2 NP surface water concentrations between 3 ng/L and 1.6 µg/L, confirming the high variation of modelling results in a comparable concentration range.
Those studies revealed two things.
The studies revealed that a satisfactory level of accuracy (the accuracy at infinite sample size +/− 0.01) can be achieved by sample sizes varying from 300 to 16,000 records, depending on the modelling technique and the data structure.
The modelling studies are valuable for revealing the steric relationships between active sites and substrate molecules, for calculating the most likely structures, and for revealing non-bonded interactions.
The study revealed another trend.
Write better and faster with AI suggestions while staying true to your unique style.
Since I tried Ludwig back in 2017, I have been constantly using it in both editing and translation. Ever since, I suggest it to my translators at ProSciEditing.

Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com