Sentence examples for molecular shape in from inspiring English sources

Extensive characterization by SEC-MALLS, NMR spectroscopy, and viscosity measurements elucidated the dependence of the molecular shape in solution on the polarity.

In a typical application, Spectrophores™ are calculated from the molecular shape in combination with the electrostatic, lipophilic, softness, and hardness potential surrounding the molecules.

This effect is difficult to rationalize because it occurs independent of molecular shape in both planar (e.g. 6 and 7) and spherical (e.g. 5 and 8) molecules.

Analogs of the lead compounds were identified by two methods–simple visual examination of structures and selection of similar appearing structures, and an algorithmic approach based on analysis of molecular shape in three dimensions.

This study reveals the important role that molecular shape plays in the behavior of confined molecules.

The molecular shape quadrupoles in the principal-axes frame [9, 13] are given as the following: (2).

To determine if the KDS and DNP ring assembly sets could be better differentiated from each other, an alternative method to assess and visualize molecular shape distribution in compound collections was investigated.

In this respect, the time-averaged molecular shape of ME in the fluid phase can be considered rod-like, thus it has a CPP value of approximately 1 and favors the formation of planar bilayers at room temperature.

Molecular shape was considered in that the molecules were standardized as hard convex bodies (HCB) such as ellipsoids or spherocylinders.

With the advent of PubChem3D, this is now expanded to use a Gaussian-based similarity description of molecular shape [11 13] used in software packages such as ROCS [14] and OEShape [15] from OpenEye Scientific Software , Inc

Residual dipolar couplings were calculated from the ensemble using a method based on molecular shape, described previously, in combination with a generalized alignment tensor.