Sentence examples for average structure and from inspiring English sources

Within a supercell numerous atomic configurations can be compatible with the partial occupancies and mixed compositions of the disordered long-range average structure, and the important question is how to explore them efficiently.

In the light of the average structure and the reflection condition, the superspace Bravais class of the phase with one-dimensional incommensurate structure was determined to be P11R3m in a (3 + 1 -dimensional space.

In this manner, all snapshots making up each FFR model, the average structure and the rigid model of InhA will be all in the same frame of reference.

The rapid rate of conformational changes allows several transitions during the simulation time, so that simulations can be started far from the expected average structure and have the possibility of finding structures consistent with NMR spectra.

For each resulting hit (hit with a cation), a heavy-atom superposition of the nucleotides defining the search pattern was obtained between the PDB coordinates of the hit and the SLVI average structure, and this superposition was used to extract a pairwise heavy-atom rmsd.

The C7I G14I G15I base triple is defined by three hydrogen bonds observed simultaneously in the average structure and in 11 of the 20 lowest-energy structures: C7I NH2 to G14I O6, C7I N3 to G14I H1 and G14I 2′–OH to G15I N7.

The average structure of run 7 yielded the smallest Λ,Λ-B displacements to the other average structures, and is therefore a good representative of all MD runs.

In addition, we discuss the effect of cluster structure and mass distribution on the average structure factor and the apparent fractal dimension measured by static light scattering, in order to assess what structural information can be reliably extracted from such measurements.

Calculation of Bi3+ displacements showed a bimodal distribution along the nonpolar ⟨110⟩p at RT in both the incommensurate average structure model and the RMC local structure, accounting for the antiferroelectric displacement behavior of BMN.

Bi3+ displacements along the polar ⟨11̅0⟩p showed a single Gaussian distribution for both the incommensurate average structure model and the RMC local structure model, indicating that overall the models are nonpolar.

The search resulted in 16 positive hits with pairwise heavy-atom rmsd values and metal distances to the SLVI average structure of 0.4 1.1 and 1.7 4.0 Å, respectively.