1205.0122 (Karl J. Jalkanen et al.)

First principles structures and circular dichroism spectra for the
close-packed and the 7/2 motif of collagen    [PDF]

Karl J. Jalkanen, Kasper Olsen, Michaela Knapp-Mohammady, Jakob Bohr

The recently proposed close-packed motif for collagen is investigated using first principles semi-empirical wave function theory and Kohn-Sham density functional theory. Under these refinements the close-packed motif is shown to be stable. For the case of the 7/2 motif a similar stability exists. The electronic circular dichroism of the close-packed model has a significant negative bias and a large signal. An interesting feature of the close-packed structure is the existence of a central channel. Simulations show that, if hydrogen atoms are placed in the cavity, a chain of molecular hydrogens is formed suggesting a possible biological function for molecular hydrogen.

View original: http://arxiv.org/abs/1205.0122