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The calculations identified six molecules exhibiting a high affinity to the HIV-1 gproteinotein.
The DFT calculations identified two oxidation mechanisms which involve the S atom and the alpha carbon of the alkylthiolate.
Calculations identified the required cooling capacity of a refrigerated container as a function of the envisaged fruit cooling time, and these were complemented by a full-scale experiment.
The DFT calculations identified several defect structures that justify the use of 3 peaks for deconvolution of the CC region of C1s XPS spectra.
A model-guided design based on maximum theoretical yield calculations identified synergy of the native threonine pathway and the heterologous citramalate pathway in terms of production yield across all flux ratios between the two pathways.
The molecular modeling calculations identified the energetic and structural factors affecting the ability of the epitope to assume conformations capable of fitting into the complementarity determining region of the ELDKWA-binding, broadly neutralizing human mAb 2F5.
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Based on ab initio calculations identifying Ta as a promising doping element, we then investigated the growth of Ta-doped hydroxyapatite (HA Ta) by magnetron co-sputtering.
Conformational calculations identify four regular, extended conformations with similar low energy, which are consistent with the observed polymorphic behaviour of PDTC.
It also calls for a new attitude towards computational errors: to report computational errors on electronic-structure calculations, identify systematic deviations and distinguish between relative and absolute effects.
Potential-of-mean-force calculations identify thermodynamically favored trans-protein pathways for the diffusion of water molecules between the protein active site and the bulk solvent.
When ballparks are designed today, computer calculations identify troublesome reflections so that changes can be made in the structure or the configuration of speakers, said Mr. Marsh, who has recently worked on retractable-roof stadiums built for the Arizona Diamondbacks, Seattle Mariners and Milwaukee Brewers.
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CEO of Professional Science Editing for Scientists @ prosciediting.com