The UV/Vis data also suggested the occurrence of a strong charge-transfer interaction between the substrate and the aromatic amino acid within the cucurbit[8]uril cavity, as predicted by the computational calculations and corroborated by the binding constants measured by ITC.
The computational calculations revealed the formation of host guest complex driven by π π stacking interactions.
Despite the computational calculations in that folded facade, Williams emphasized that "we started out from the interior and worked our way out, as we always do".
Transport diffusivity D T of water inside narrow CNTs is order of magnitude faster than bulk one, as demonstrated by both computational calculations and experiments [12, 13, 35 37].
We have studied the influence of particle shapes and sizes on the profile of the CO ice stretching mode by means of computational calculations.
Because this glycosyldisulfide, which even surpasses lactose in inhibitory capacity, rivals thiodigalactoside as inhibitor, their degrees of intramolecular flexibility were comparatively analyzed by computational calculations.
The following pictures demonstrates the mesh generated for the Computational Fluid Dynamics calculation.
Such resolution is achievable theoretically by using molecular mechanics calculations, but is practically limited by the computational limits of simulating proteins in water under physiological conditions.
This virtual cryptocurrency is mined by solving immensely difficult computational calculations, and that takes energy… a lot of energy.
