Sentence examples for molecules we calculated from inspiring English sources

In order to better understand the behavior of these molecules, we calculated their equilibrium geometries in the ground electronic state.

For all the molecules, we calculated all the types of QM charges which corresponded to the tested EEM parameters.

In order to further investigate on these molecules, we calculated the number of up and down-regulated TFs using Conserved domain database (http://www.ncbi.nlm.nih.gov/Structure/cdd/cdd.shtml).shtml

For mice expressing a combination of two or three MHC class I molecules, we calculated the expected values using three different models.

For each of those microRNA molecules we calculated the signal fold change between the samples with short telomeres and the sample with intact telomeres.

We can see that among all molecules that we calculated the most promising candidates are two designed β-substituted chalcones (as highlighted in red in Figure 2).

Considering the molecules as functional units, we calculated the mean of binding activity per molecule for both TIR1 and AFB5 (BA mol = (BAmolTIRI + BAmolAFB 5 )/2).

To monitor the interaction of the PIP2 molecules with the protein, we calculated the time dependent evolution of the minimum distance between the protein and the six PIP2 molecules over the course of the CG-MD simulations (Fig. 2C).

Calculation of QM charges For molecules from the dataset CCD_gen_CHNO, we calculated the same charges as in the coverage validation case study, because EEM charges calculated using the tested EEM parameter sets had to be compared with corresponding QM charges.

To analyze the amount and behavior of water molecules in the binding pocket, we calculated the radial distribution function (rdf, defined here as the probability of finding a particle at a given distance relative to the same probability for a homogeneous distribution of particles).

To visualize the basis for the double mutant's enhanced performance in greater detail, we calculated the molecule's electrostatic potential field and compared the result to an identical analysis of the wild type structure.