Sentence examples for molecules were computed from inspiring English sources

Highly specific combinations of three molecules were computed.

Distances and angles of the considered molecules were computed in a large cubic supercell.

This contains just 10 species, although clearly far more molecules were computed at various levels of theory and these now appear lost to science.

The potential of mean forces (PMF) which embodies the entropic and enthalpic contributions by the solvent and the polymer molecules were computed.

After optimization and template based alignment of these compounds, descriptors representing steric, electrostatic and hydrophobic energies at all lattice points of the grid around the molecules were computed.

Distance to reference molecules is computed in the space of the topological pharmacophore descriptor CATS [3].

An optimization of the presented molecules was computed, obtaining the total energy for each system, shown in Table 6.

The scores of all docked molecules were sorted and accuracy for top 30 molecules was computed against the results from an experiment where all molecules were docked [9].

Molecular dynamics (MD) simulation was employed to compute the interfacial interaction energies of NaAlg and PVA polymers with silicalite-1 filler; also sorption of liquid molecules was computed.

The molecular species are divided into one subset where the expected values of the number of molecules are computed and one subset with species with a stochastic variation in the number of molecules.

The similarity between each distinct pair of these drug-like molecules was computed using ECFP4 fingerprints [25] and the Tanimoto coefficient [26], and then 100 pairs of molecules chosen so as to cover as wide and as equal a spread of Tanimoto values as possible, with the observed similarity values ranging from 0.116 to 1.000.