For being treated as a mathematical knot, the protein backbone needs to be closed. This function implements the centroid method (also called CENTER), where the protein endpoints (C-terminus and N-terminus) are extended outside the sphere containing the protein backbone in the direction of the centroid of the structure.
centroidClosure(points3D, w = 2)
an N x 3 matrix of the x, y, z coordinates of a polygonal link
given the radius r of the sphere
that contains the structure, the endpoints will be extended by
an (N+2) x 3 matrix of the x, y, z coordinates of a polygonal link. The first and the last rows contain the coordinates of the extended endpoints.
This is a low-level function.
Federico Comoglio, firstname.lastname@example.org
Lua RC, Grosberg AY (2006) Statistics of Knots, Geometry of Conformations, and Evolution of Proteins. PLoS Comput Biol 2(5): e45. doi:10.1371/journal.pcbi.0020045
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