Sentence examples for molecular shape is from inspiring English sources

The modern understanding of molecular shape is more direct (if one discounts the computing that intervenes between observation and representation).

The VSEPR theory supposes that all electron pairs, both bonding pairs and lone pairs, repel each other particularly if they are close and that the molecular shape is such as to minimize these repulsions.

Molecular shape is an important concept in drug design and virtual screening.

Thus, molecular shape is partially constituted by interaction and is a relational, not intrinsic property (Ramsey, 1997).

So despite the ubiquity of structural representations of molecules, it turns out that even the notion of molecular shape is not ambiguous.

In this approach, molecular shape is described with an atom-centered Gaussian function, which allows for a rapid shape superposition, compared to hard sphere volume approaches.

Two methods for rapid characterization of molecular shape are presented.

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

3D-fingerprints should behave differently from 2D-fingerprints in LBVS with folded molecules where through-space distances determining molecular shape are much shorter than topological distances (e.g. 1 4 Figure 3).

The weight-average molar mass of Fr-I was determined to be 3.872 x 105 g/mol and its molecular shape was revealed to be a rigid rod in an aqueous solution.

The thermal behaviour of A revealed that an "H" molecular shape was an imperative factor to achieve the best mesomorphic properties, while the mesomorphism of B was clearly dependent on the number and/or on the symmetric or asymmetric alkyloxyphenyl substitution on the pyrazole ring.