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The leaf sequences are iteratively matched to the local target sequence, which are derived from the optimized global target sequence, in the order that was calculated during the complex scoring.
Comparison of the Rg distribution derived from the optimized ensembles with that obtained from randomly generated models (Supplementary Figure S3C).
The partial atomic charges were derived from the optimized structures by Restrained ElectroStatic Potential (Bayly et al., 1993; Cornell et al., 1993) (RESP) fitting to the RHF/6-31g* potentials.
ODVBA constructed a voxel-by-voxel image of significance derived from the optimized spatial adaptive filtering applied to the data, which highlights potential spatial differences in the relationship between images and subject groups.
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All interproton restraints derived from the aromatic-optimized C NOESY-HSQC were classified into the 1.8 5.0 Å distance range.
Table of geometric parameters for converged QM/MM models, EPR parameters obtained from fits of experimental and computationally predicted spectra, results from iterative Gaussian deconvolutions of Abs and MCD spectra obtained for (N3 -, (Cys -, and (N3 /Cys -Fe(III)CDO, aN3 /Cys -Fen coordIII CDOfor and aCartesiane atoms derived from the QM/MM-optimized models.
Texture sub-features are derived from the output of an optimized Gabor filter.
The statistical analysis consisted of two steps: First, an optimized prediction score was derived from the derivation dataset with the aim to provide four distinct risk strata: high, moderate risk, low risk and very low risk.
Third, the ztz240-KCNQ2 binding model derived from the docking simulation was further optimized by MD simulation.
The optimized building model derived from the sensitivity analysis is anticipated to achieve an energy saving of 41.6% compared to the baseline model as stipulated by the local building regulation.
The optimized yield formula derived from the regression analysis was verified, and ANOVA analysis was performed to estimate statistical parameters using SPSS (Yang et al. 2016).
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com