Sentence examples for for each conformation from inspiring English sources
The insets depict the lateral view for each conformation.
In addition to Figure 3, Figure 4 can be used to interpret the allowed population-range for each conformation.
sdfMMConfAnalysis was used to analyze the strain energy for each conformation resulting in multiple conformations with energies for each input as described under "implementation".
For each conformation of both compounds, TD-B3LYP/6-311++g(2d, p)//B3LYP/6-31G //B3LYP/6-31Gns yielded excalculationsth corresponding oscillator and rotational strength values performed with the program package Gaussian09 [17].
The 1H NMR resonances are relatively well defined for each conformation at room temperature, it was speculated that the increased steric demands of the ligands reduce fluxionality within the complex when compared to Ti(1 2)(OiPr)2.
To characterize this interaction, we implemented an NMR spectroscopic approach that calculates, for each conformation of the complex, the maximum occurrence based on recorded pseudocontact shifts and residual dipolar couplings.
The values for gg/ gt/ tg conformations for each ring conformation clearly differ (Supplementary Tables 13 16), which corresponds to different geometries and could be used as a dictionary for these parameters.
For the nine thresholds on the x axis in Fig. 11 (0.2–1), the lowest energy conformation with at most that RMSD distance was retained for each input conformation.
Therefore, in order to estimate the prediction performance for case (i), we calculated the Pearson's correlation coefficient using each conformation separately for the 11 sampled MD conformations and then calculated the average correlation coefficient.
The in-house program clusterconformer is then used to generate the pharmacophore elements for each ligand conformation.
10 1 D CH (Table S3, Electronic supplementary material) were extracted from the spectra and they were used to calculate the alignment tensor for each possible conformation using the SVD method [22].
