Sentence examples for computational determination from inspiring English sources
Computational determination of optimal side-chain conformations in protein structures has been a long-standing and challenging problem.
Finally, the first results concerning experimental and computational determination of pressure losses in HETRA cooling channel are presented.
The identification of repetitive elements has traditionally relied on in-depth, manual curation and computational determination of close relatives based on DNA identity.
The energy measure allows for a straightforward definition of compound modes and for a computational determination of the lower bound strength.
Several authors have developed approaches for the computational determination of pKa which involve the use of a thermodynamic cycle relating pKa to the gas-phase proton basicity via the solvation energies of the products and the reactants.
Different methods have been developed for the computational determination of pKa values.
Computational semantics (determination of word sense and synonymy, event structure and thematic roles, time, aspect, causation, compositional semantics, scopal operators), and computational pragmatics and discourse (coherence, coreference resolution, information packaging, dialogue structure).
We further show how it has proven to be, for the first time in the realm of hybrids, a tangible route towards structure solution in direct space, exemplified here with the computational structure determination of two complex hybrid structures, MIL-100 and MIL-101.
This crystal cADPR structure resembles the calculated cADPR and cADPtR structures, which suggests our computational structure determination was appropriate.
Thus, it should be firmly emphasized that the adequate determination of this quantity has a decisive meaning for the computational purpose at hand.
Accounts of crystal and molecular structures from diffraction techniques or reports of spectra and their assignments and, similarly, computational structure determinations (if they do not contain meaningful discussions of structures and energetic or comparisons with related systems or new methodologies).
