Sentence examples for molecular field method from inspiring English sources

The molecular field method, CoMSIA, was used to generate the 3D QSAR models.

However, the local molecular field method can also be extended to noncollinear structures such as that of helimagnetism, which Yoshimori and Villain discovered independently in an absolutely unexpected manner; one can thus interpret phenomena in a remarkably simple and concrete manner.

Indeed, under these conditions an atom belonging to a given sublattice has only a very small number of neighbors (one or two) in each of the other sublattices, and the molecular field method, which consists in replacing the instantaneous action of an atom by that of an average atom, will be more likely to yield a correct result, the larger the number of atoms to which it is applied.

One must therefore be lenient toward the imperfections of the molecular field methods, considering the simplicity with which the successes recalled in the first few lines of these conclusions were obtained.

Three-dimensional QSAR studies gave reasonably good predictive models with a high cross-validated q2 value of 0.6953 and pred_r2 of 0.7499 in the GA k nearest neighbour molecular field analysis method.

Molecular interaction field methods like GRID [24] or CoMFA [25] were originally introduced in the field of quantitative structure-activity relationship modelling (QSAR) but are also suitable for VS experiments [26].

Using the comparative molecular field analysis (CoMFA) method, the experimental results obtained for catalytic activity and polymer molecular weight have been successfully correlated with the steric and electrostatic 3D structural descriptors, which were calculated by density functional theory (DFT) methods.

The 3D-QSAR analysis was carried out by comparative molecular field analysis (CoMFA) method, and a statistically reliable model with good predictive power (r2 = 0.872 and q2cv = 0.496) was established.

In vitro antitumor evaluation of the synthesized 46 compounds of 3,5-diaryl-4,5-dihydropyrazoles 3,5-diaryl-4,5-dihydropyrazoles 3,5-diaryl-4,5-dihydropyrazoles 3,5-diaryl-4,5-dihydropyrazolesagainst(CoMFA) mEACods were descelled.

Combining these features, the use of chalconisation-assisted processes will provide rapid access to a targeted dihydropyrazoles library bearing a hydrazino 3D QSAR study using pharmacophore and Comparative Molecular Field Analysis (CoMFA) methods were described for evaluation of antioxidant properties.

Molecular mechanics calculations employing force field method in vacuo evoke the single projection structures of the fullerene 1 complexes and interpret the stability difference between C60 and C70 complexes of 1 in terms of heat of formation values of the respective complexes.