Sentence examples for calculation of partial from inspiring English sources

calculation of partial charges [54, 55].

Virtual sources and reciprocity of wavefields are used for calculation of partial derivative wavefields to reduce computer time.

Some published examples of these include the following: interconversion of chemical file formats or representations [44 47] addition of hydrogens [48 50] generation of 3D molecular structures [51 53] calculation of partial charges [54, 55] generation of molecular fingerprints [56 59] removal of duplicate molecules from a dataset [60] calculation of MOL2 atom types [61].

With the recent implementation of Mozyme, a PM6 semi-empirical method to the MOPAC2009 software [70], a semi-empirical calculation of partial charges on ligands as well as on larger molecules such as proteins has become possible; therefore, in our study semi-empirical charges were also computed on the protein as well as on the ligand atoms.

By implementing a threshold on the 1-omission error (y) axis, calculation of partial ROC is restricted to the region of high model sensitivity (low omission error).

Sensitivity analyses were used to evaluate the effect of uncertainty in input parameters on model output and included calculation of partial rank correlations and standardized rank regressions.

Consequently, a lot of functionalities that should have been incorporated into XLEAP were either implemented as separate programs, such as ADDLES2 for Locally Enhanced Sampling, and antechamber for the calculations of partial charges and the assignment of atom types, or merged into molecular dynamics (MD) calculation stage as extra points.

To account for the percentage explained variance in the dependents, calculations of partial eta squared (ηp) were performed.

And they show half-metallic and metallic properties respectively, which is related to the strong electronic correlations for 3d orbitals of Co. Calculation results of partial density of states suggest that O-2p and Co-3d orbits have a great effect on the band gap of Gd0.8Ca0.2BaCo2O5.5, and the location of cobalt may be an active site.

RM provided the calculation of the partial charges.

In the method of Interpolation filtering, the calculation of the partial derivative can be omitted.