Sentence examples for charge calculation from inspiring English sources
For each molecule from the training set, six sets of QM charges were calculated via the above-mentioned six QM charge calculation approaches.
Unfortunately, QM charge calculation approaches are very time-consuming.
Therefore, many various combinations of QM theory level, basis set and charge calculation schemes can be used for QM charge calculation.
This means we used the 8 QM charge calculation approaches mentioned in Table 1 and the six QM charge calculation approaches employed for calculating our EEM parameter sets.
The most common method for charge calculation is an application of the QM approach and afterwards the utilisation of a charge calculation scheme.
Consequently, EEM can mimic the QM charge calculation approach for which it was parameterized.
The charge calculation is performed using Eq. (1) and the values of EEM charges are returned.
Figure 3 Performance of the PM6 charge calculation in docking experiments, compared to Gasteiger method.
The Gasteiger charge calculation method is based on the partial equalization of orbital electronegativity [17, 76].
Consequently, the procedure of charge calculation strongly influences their correlation with pKa [3].
