Sentence examples for molecule was calculated from inspiring English sources

The total energy of an isolated OXCA molecule was calculated in a 20×20×20A simulation box.

The precursor m/z of each lipid molecule was calculated as the proton adduct/loss, formate adduct, and acetate adduct by Microsoft Excel.

The ultraviolet spectrum (UV-Vis) of the rutin molecule was calculated with TDDFT using the M05-2X/6-31+G d,p) model chemistry.

Relaxation behavior of ionomer molecule in melt state was investigated by Brownian simulation where motion of a bead-rod chain representing a linear ionomer molecule was calculated in two-dimension.

To explore whether it's the optimal option to keep the top three rows of fingerprints the same for the exact match, we tested the performances of RD-Metabolizer with various layers of fingerprint to be identical using test set 2. The AUC value for each molecule was calculated, and the distributions of the AUC scores were analyzed by kernel density estimation [48, 49].

The efficiency of amplification (E) of a target molecule was calculated from the slope of the standard curve (plot of Ct versus the negative log10 concentration of the target) derived from the slopes (E = 10̂(−10̂lope)−10̂

The hydrodynamic length of a single citric acid molecule is calculated to be nearly 0.7 nm.

Finally, the reaction occurrence ratio of each site in the query molecule is calculated and normalized.

The free energy of the molecule is calculated including zero-point vibrational energy.

The distribution of Mulliken charges of present molecule were calculated and were interrelated with the architecture of the molecular bonds.

Finally, the corresponding frequencies of the re-optimized molecule are calculated by the FreqDisp WF atomic workflow.