Sentence examples for structural refinements from inspiring English sources
In the development of FG-MD (Fragment Guided-Molecular Dynamics simulation) [ 7], a method for atomic-level structural refinements, the initial models to be refined are split into segments spanning two to four secondary structure elements; template segment structures similar to that split from the initial models are then identified from the PDB library by TM-align.
This first solved structure of wagnerite was used as a parent model for structural refinements of all wagnerite crystals.
Finally, pressure dependent behavior of the sample was measured from structural refinements at different pressures.
Structural refinements were performed using the Rietveld analysis program X'Pert Highscore Plus (PANalytical X-ray Company, Almelo, The Netherlands).
It is interesting to compare these results with similar structural refinements recently published for pristine Bi2Te3 [36].
These results were discussed in light of the cationic distributions based on the results of the structural refinements.
Based on Rietveld structural refinement, the crystal structure is determined as single phase unfilled TTB structure which can be refined in P4bm space group.
The obtained patterns were indexed by the olivine structure, and after the structural refinement, the following cell dimensions were obtained: a = 4.7842 (15) Å, b = 10.289 (2) Å, and c = 6.018 (2) Å.
This 3D model (available as Supplementary data) could be used as C1-dictionary data for structural refinement, protein docking or structure-based design.
Backbone dihedral angle restraints obtained using TALOS+ (Shen et al., 2009), as well as hydrogen-bond restraints based on the regular secondary structure patterns, were also incorporated into the structural refinement.
Starting from low-resolution models generated by coarse-grained structure modeling or low-resolution experiments, the goal of structural refinement is to improve the quality of the structural models by driving the structure closer to the native.
