Sentence examples for calculating the structures from inspiring English sources

In order to evaluate if the inclusion of explicit solvent molecules in calculating the structures would make a difference, we carried out the calculations with explicit water molecules, using the AMBER force field, for the nonameric sequence TGLGRSAGW.

By calculating the structures of ions on the graphene sheet (see Figure 4), we find that CF and CF2 can hardly be adsorbed, forming covalent bonds, while F and CF3 ions can be adsorbed.

The concept of quantization led during the 1920s to the development of quantum mechanics, which appeared to provide physicists with the correct method of calculating the structure of the atom.

The ability of the MPF model to treat dislocations of arbitrary configurations is demonstrated by calculating the structure and energy of a twist grain boundary in aluminum.

Since the sequence homology between the two proteins is ~ 49% (outside the twilight zone) calculating the structure of GIG47 by homology modeling is a reasonable strategy.

Since the line of attack in the first step is different for the two mechanisms, we reasoned that they could be distinguished by calculating the structure of the transition state.

Genadiy Fonar measured the NMR spectra and calculated the structures.

Przybylski and coauthors calculated the structures of monensin A sodium, potassium and silver salts, monensin-free acid monohydrate, and some monensin derivative complexes.

Further, it is difficult to calculate the structure contribution.

We apply the DFT approach to calculate the structure of the C20 and Fe@C20 fullerenes.

Molecular dynamic simulations utilizing the Embedded Atom Method were used to calculate the structure of the particles.