Sentence examples for molecular shape constraint from inspiring English sources
In model refinement, XVOLs and a molecular shape constraint derived from the highly active compound 1 in its conformation that optimally fit the highest ranked model were added as steric restrictions.
FOMS enables the use of shape constraints, a novel method for precisely specifying molecular shape queries that provides the ability to perform partial shape matching and supports search algorithms that function on an interactive time scale.
When a beaker is shaken, the components find each other and form a unique molecular shape.
Two methods for rapid characterization of molecular shape are presented.
Popular examples include the molecular graph, molecular shape and the electrostatic field.
Molecular surface maps provide an efficient way of comparing molecular shape and property.
Shape-it uses 3D Gaussians to describe the molecular shape [47].
They can compete with the substrate because they have a similar molecular shape.
The molecular shape should be relatively thin or flat, especially within rigid molecular frameworks.
MO and ME are neutral monoacylglycerols having the same molecular weight, but with different molecular shape.
The Kier and Hall Kappa molecular shape indices are intended to capture the overall aspects of molecular shape [ 43].
