Sentence examples for molecular modeling calculations from inspiring English sources

The molecular modeling calculations were performed in vacuum phase by means of VAMP module available in Material Studio 4.0 package.

Molecular modeling calculations were performed to prove the reliability of the proposed electrodes.

Thus, we decided to undertake molecular modeling calculations in order to design which suitable substituted benzyl acceptors could be used.

Nonetheless, according to Kovalenko et al. [42], molecular modeling calculations, based on the isolated propanoate ion, were in agreement with experimental data.

Molecular modeling calculations were used to foresee the better stoichiometry of the complex formed as well as the possible orientations of PZQ inside the β-CD cavity.

The relative stability of the interactions in the co-crystal over the pure compounds is further supported by molecular modeling calculations.

The energies obtained from molecular modeling calculation for [Ni2(OBH)Cl4]·H2O·EtOH are less than those for [Co(OBH 2Cl]Cl·½EtOH indicating the two metals stabilized the complex more than mono metal.

The photophysical properties and electronic structures are analyzed in depth with reference made to the results of molecular modeling calculation and possible future research directions are assessed.

The energies from molecular modeling calculation is less in [Ni2(OBH)Cl4]·H2O·Ethanthosethose for [Co(OBH 2Cl]Cl·½EtOH indicating that the presence of two metals stabilized the complex more than the mono metal.

Molecular modeling and DFT calculations were also employed to generate meaningful structures.

Structure-activity relationship was discussed on the basis of molecular modeling study using Molecular modeling Environment program (MOE).