Sentence examples for moiety was modelled from inspiring English sources

The NADP+ moiety was modelled into the density using PHENIX ligandfit [56], [57].

The glycan moiety was modeled with Glyco-Pack, a software for glycoprotein structural analysis and modeling [40] and with Amber [41].

In the reported X-ray cocrystal structure of the DDR1 kinase domain in complex with the inhibitor DDR1-IN-1 (PDB code 4BKI), the indolin-2-one moiety was modeled with two hydrogen bonds to the kinase hinge residues Met704 and Asp702.

Additivity was modelled by assuming separate terms (Hill equations) for each active moiety (A and B) plus a scaling for relative potency (RP): The active moieties (A and B) tested were topotecan lactone/total and 4OHIF.

We therefore turned to a DFT study using the B3LYP[ 19] method and the 6-311G (d,p)[ 20] basis set in which the anionic moiety of 4 was modeled.

Randomization of label distribution between the two hexose moieties of sucrose was modeled as a Poisson process because the chance of an individual hexose molecule being involved in a particular catalysis event was rare [ 41].

The more electron-dense sulfone moiety of the inhibitor was modeled into the strongest difference density (6.5σ) in this region.

Low-energy conformations for alkenes 1– 3 (generated by MM2 molecular mechanics) were overlaid using the enone (C=O, Cα and Cβ) and side chain methylene moieties, then the aggregate was modeled into the active site of wild-type OYE 2.6 in the "flipped" orientation by reference to the experimentally determined position of p-chlorophenol.

For these enzymes, substrate binding can be modeled on the basis of the positioning of the guaiacol moiety of EMDF bound to EGS.

Therefore, under the cleavage assay conditions (pH 7.3), only ∼50% of the phosphonate moiety is dianionic, although modeling suggests that this form is required for optimal binding through magnesium ion chelation.

The exact nature of the sugar moiety was of secondary importance for the model because of approximately similar susceptibility of various sugar-phosphates to UV cleavage [ 21].