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Microstructural refinement of structural materials generally improves their tensile properties but deteriorates their fatigue properties.
This information facilitates construction and refinement of structural homology models, and assists protein function predictions.
Continued refinement of structural models will continue as new and higher resolution data become available.
Homology models were further obtained with Modeller version 6.2 [ 56] with additional refinement of structural alignments performed according to the Verify3D results as previously described [ 84].
Refinement of structural parameters included distances (R), coordination numbers (N), and Debye Waller factors (2σ) and included multiple scattering contributions from outer-shell atoms of imidazole rings and from linear CO groups.
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This subunit arrangement allowed the refinement of a structural model using existing X-ray diffraction data.
The inclusion of the multiobjective capability extends the BTD validity to the recognition of the role played by each output parameter in the refinement of a structural model.
The conventionally applied k3-weighting of the data was compared to k1-weighting and weighting by the inverse of the statistical error in the refinement of the structural parameters of PtO2.
The evaluation of the biological activity of the thus designed chemical compounds either confirms the starting hypothesis or brings new elements of structure activity relationship allowing refinement of the structural hypothesis.
Six different D2 sites were identified after Rietveld refinement of the structural model (Wu et al., 2007 ▶).
The extension and refinement of existing structural data on Aβ oligomers and fibrils [ 10- 12] would help to derive structure-toxicity relationships and thus support AD drug discovery efforts.
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