Property-based alignment

Using the - similarity score based on the weighted combination of steric, electrostatic and hydrophobic properties, molecule alignment is performed starting from a random orientation of two molecules relative to each other the best alignment is achieved with the maximum similarity score. 

Spatial autocorrelation coefficients can be used to produce a 3D-QSAR that does not require alignment of the structures. The user must choose the conformation to be compared, however. The physical basis of the autocorrelation vector is the observation that properties at one point in space are often correlated with those at another point in space for example, adding a methyl group to a carbon atom typically changes the steric energy at several CoMEA lattice points and/or the distances between several surface points. The autocorrelation vector for enantiomers will be identical, because the autocorrelations are based on distances between points, and enantiomers have the same distances between atoms and properties based on them. Hence, the user must decide which is the bioactive enantiomer after the analysis. 

Optical and electro-optical behavior of side-chain liquid crystalline polymers are described 350-351>. The effect of flexible siloxane spacers on the phase properties and electric field effects were determined. Rheological properties of siloxane containing liquid crystalline side-chain polymers were studied as a function of shear rate and temperature 352). The effect of cooling rate on the alignment of a siloxane based side-chain liquid crystalline copolymer was investigated 353). It was shown that the dielectric relaxation behavior of the polymers varied in a systematic manner with the rate at which the material was cooled from its isotropic phase. 

The angular momentum conservation equation couples the viscous and the elastic effects. The angular profiles of the director and the effective viscosity data are computed for one set of material parameters based on published data in literature. The velocity profiles are also attained from the same dataset. The results show that the alignment of molecules has a strong influence on the lubrication properties. 

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