Sentence examples for minimum energy conformer from inspiring English sources

If the crystal pose-like conformation, on the potential energy surface lies high above the global minimum energy conformer taken as a basis for positioning of the energy window, which if too small, would not include that particular conformer in the final pool.

The global minimum energy conformer of the template molecule 35, the most active and pharmacokinetically stable molecule of the series, was obtained by simulated annealing method and used to build structures of the molecules in the dataset.

The global minimum energy conformer of the template molecule, 3 the most active molecule of the series, was obtained by simulated annealing method and used to build the structures of the molecules in the dataset.

Each molecular mechanics based minimum energy conformer was reoptimized with the density functional theory B3LYP/6-31g* B3LYP/6-31g*

Structural descriptors, derived from the minimum energy conformers, obtained by molecular mechanics and semiempirical level quantum chemical calculations, were correlated with dye affinity for cellulose by MLR.

This promotes the formation of minimum energy conformers recognized by type A T cells and limits the generation of less stable type B conformers 8.

A scan of ϕ reveals additional minimum energy conformers, consistent with those found in a previous computational study, corresponding to stationary minima with ϕ angles of 48°, −11°, and −110° (−13.6 −13.6, and −7.0 kcal mol 1 lower in energy than ϕ > 90°; see Figure 3a and Supplementary Figure 5 and Supplementary Table 3, Supporting Information).

Although the ψ torsion angle of Manα1,3Man deviates from the average minimum energy modelled for these glycans for all distinct conformers of glycosidic linkages found in either N- or O-linked glycans [49], it falls well within the range of allowed minimum energy conformations for φ and ψ glycosidic torsion angles [50].

As expected for 5a, two minimum-energy conformers were found at about 0° and 180°, corresponding to the syn (E, s-cis) and anti(E, s-trans) arrangements.

The main minimum-energy conformers of the monofluorinated fluorohydrins are shown in Table 1, where the various C-C-O-H rotamers have generally been grouped together for the sake of clarity.

The lowest energy conformer of CB[n] has been endowed with symmetric architecture of methylene groups which engender uniform cavity and yield shallow minima near carbonyl oxygen's on the host portals along the series.