Sentence examples for molecular field model from inspiring English sources

According to Neel's molecular field model [5], the A-B super-exchange interaction predominates the intrasublattice A-A and B-B interactions.

The results show that the best CoMFA (comparative molecular field analysis) model has q2 = 0.558 and r2 = 0.977, and the best CoMSIA (comparative molecular similarity indices analysis) model has q2 = 0.582 and r2 = 0.919.

A molecular field analysis model is generated and evaluated for its robustness by calculation of statistical parameters.

Based on a comparative molecular field analysis model, some flavonoid derivatives were found to be potential adenosine receptor antagonists [ 32].

Molecular fields, which are basically steric and electrostatic interaction energies, are calculated and a molecular field analysis model is predicted [ 38].

Finally, we build two predictive models via the 3D-QSAR using different molecular alignment and the alignment independent Molecular Interaction Field models.

A comparative molecular field analysis (CoMFA) model was constructed.

Second, a Comparative Molecular Field Analysis (CoMFA) model was developed, guiding the design and synthesis of eight new compounds.

Structure activity relationship (SAR) studies were used to develop a comparative molecular field analysis (CoMFA) model that related VHL-selective potency to the three-dimensional arrangement of chemical features of the chemotype.

The PPO inhibition activities of 29 newly synthesized compounds were tested and a predictive comparative molecular field analysis (CoMFA) model was established with the conventional correlation coefficient r2 = 0.980 and the cross-validated coefficient q2 = 0.518.

Gasteiger Hückel charges were added before the molecular field calculations and model elaboration.