A new method for mapping macromolecular topography
Abstract:
A new method, using circular variance, is introduced for mapping
macromolecular topography.
Circular variance, generally used to measures angular spread, can
be used to
characterize of molecular structures based on a simple idea.
It will be shown that the
circular variance of vectors drawn from some origin to a set of
points
is well correlated with the degree to which
that origin is inside/outside the chosen points.
In addition, it has continuous derivatives that are also easy
to compute. This
concept will be shown to be useful for (i) distinguishing between
atoms near the surface of a macromolecule and those in either the
deep interior or remote exterior; (ii) identifying
invaginations (even shallow ones) and (iii) detecting linker
regions that interconnect two domains.