Autocorrelation functions are fragment independent, invariant to translation and rotation, and encode the identity and electronic attributes of molecular structure including atom types, partial atomic charges, electronegativity, and polarizability into vector representations (57).
As explained by Kuntz [30], the physicochemical properties of gum (such as WHC, viscosity, hydration and solubility) are attributed to its molecular structure (i.e. the type and number of monosaccharides, type, number and location of the linked glycosidic group).
The inhibitory effect of these phenols depended on their molecular structure, and growth inhibition was mainly attributed to free radicals and ROS produced by the autoxidation of these phenols.
Because 83 is one part of 86 in its molecular structure, the cytotoxic effect could be attributed to 3, 4-dihydroxyphenylethoxy moiety, which may act as a competitive inhibitor to the catalytic domain of PKC.
Topological structure descriptors represent significant features of molecular structure by encoding in numerical form basic attributes of atoms in molecules.
We here develop an approach that predicts the cradle-to-gate life cycle production impact of organic chemicals from attributes related to their molecular structure and thermodynamic properties.
More attributes on swelling and gelatinization thermal properties, comparing to pasting attributes, showed significant correlation with molecular structure parameters.
From crystal structure analysis and polarization spectra, the weak band is attributed to the stacked molecular structure of the complex.
It was also found that the fluorescence enhancement was attributed to the specific molecular structure of DVS-substituted product.
This was attributed to the unique molecular structure of gemini surfactant micelles having flexible polymethylene spacer chain linking the twin polar headgroups.
