Sentence examples for molecules were refined from inspiring English sources

The prepared 3-D structures of the molecules were refined with quantum chemical geometry optimizations at B3LYP/6-31G* B3LYP/6-31G*ory to obtain the finaleveluctures frof which molecular solvatheoryree energies were calculatod.

After that, the B factors for the NO molecules were refined again.

Second, four copies of the models from the first round were placed at the T=4 related positions within the asymmetric unit, and these four sets of E1-E2-CP molecules were refined together against the original cryo-EM density map to produce our final model.

First, one set of E1-E2-CP molecules was refined against the asymmetric unit averaged map.

The library screen identified 164 antioxidant molecules, which were refined to the 9 most promising molecules in subsequent experiments.

After insertion of all the water molecules, the positions of all atoms were refined using conventional refinement.

The crystal structures were refined by removing water molecules and repeating coordinates.

Both molecules of the Fab in the AU were refined independently in order to allow assessment of the flexibility of the DC8E8 binding site.

Several protein crystal structures were refined at modest resolution with alternating potassium ions and water molecules in the channel and appeared to support this model.

Grains were refined by carbides.

Alignments were refined manually.