Sentence examples for atomic charges from inspiring English sources

The ligands were then prepared by adding hydrogen atoms and Gasteiger-Marsili atomic charges.

The Mulliken atomic charges on the carbon atoms of the unbound quinoline were calculated (Fig. 3).

The dataset was pre-processed to remove couterions, assign physiological pH-appropriate atomic charges and add hydrogen atoms.

It's easy to be hydrogenation between the atoms with small change of the atomic charges after the additive reaction.

Our descriptors were atomic charges.

Most commonly, atomic charges are estimated based on theoretical approaches.

We calculated atomic charges in PG1 using ACC.

The natural atomic charges were calculated using the NBO method.

The atomic charges and residue charges are given.

We calculated atomic charges in paracetamol using ACC.

Atomic charges were derived by natural [30] population analyses.