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However, with today's computers and using the same computational protocol, it is possible to treat more than 250 atoms quite routinely.
The atomic positions in the slab were allowed to relax, while the lattice constant was kept fixed at the value calculated for bulk PbS using the same computational settings (6.002 Å).
Consequently, docking simulations of quinine (one of the most potent compounds towards ggTas2r19) into the two models using the same computational settings produce very different results (Fig. 1, step 2).
To validate the approach, the solid solution strengthening contribution in existing commercial ferritic stainless steel was calculated using the same computational procedures, and it is shown that the documented relative experimental performance of the reference alloys agrees very well with the model predictions.
By comparison with the structural models of olanzapine GPCRs and ziprasidone GPCRs constructed using the same computational protocols, it was suggested that the bulkiness of the norbornane-2,3-dicarboximide part and the rigidity and the bulkiness of the cyclohexyl linker gave lurasidone high selectivity for the desired aminergic GPCRs.
Calculations were run using the same computational resources as in [14].
Similar(43)
Rational Resource Management Healthh monitoring uses the same computational resources as do the applications which deliver useful services.
For example, researchers plan to use the same computational model to reconstruct indigenous North American proto-languages.
One of the reasons is that SNN use the same computational principle that generates STBD, namely spiking information processing.
To do this, we use the same computational tools, genetic circuits, and construction methodologies developed by the foundational half of the lab.
We used the same computational domain, grid interval, and time step as those we used in the forward synthetic tests.
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