Discrete Frenet frame, inflection point solitons, and curve visualization with applications to folded proteins

Shuangwei Hu, Martin Lundgren, and Antti J. Niemi
Phys. Rev. E 83, 061908 – Published 15 June 2011

Abstract

We develop a transfer matrix formalism to visualize the framing of discrete piecewise linear curves in three-dimensional space. Our approach is based on the concept of an intrinsically discrete curve. This enables us to more effectively describe curves that in the limit where the length of line segments vanishes approach fractal structures in lieu of continuous curves. We verify that in the case of differentiable curves the continuum limit of our discrete equation reproduces the generalized Frenet equation. In particular, we draw attention to the conceptual similarity between inflection points where the curvature vanishes and topologically stable solitons. As an application we consider folded proteins, their Hausdorff dimension is known to be fractal. We explain how to employ the orientation of Cβ carbons of amino acids along a protein backbone to introduce a preferred framing along the backbone. By analyzing the experimentally resolved fold geometries in the Protein Data Bank we observe that this Cβ framing relates intimately to the discrete Frenet framing. We also explain how inflection points (a.k.a. soliton centers) can be located in the loops and clarify their distinctive rôle in determining the loop structure of folded proteins.

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  • Received 28 February 2011

DOI:https://doi.org/10.1103/PhysRevE.83.061908

©2011 American Physical Society

Authors & Affiliations

Shuangwei Hu1,2, Martin Lundgren1, and Antti J. Niemi1,2

  • 1Department of Physics and Astronomy, Uppsala University, P. O. Box 803, S-75108 Uppsala, Sweden
  • 2Laboratoire de Mathematiques et Physique Theorique CNRS UMR 6083, Fédération Denis Poisson, Université de Tours, Parc de Grandmont, F-37200 Tours, France

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Vol. 83, Iss. 6 — June 2011

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