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Title: Long range correlations and folding angle with applications to α-helical proteins

The conformational complexity of chain-like macromolecules such as proteins and other linear polymers is much larger than that of point-like atoms and molecules. Unlike particles, chains can bend, twist, and even become knotted. Thus chains might also display a much richer phase structure. Unfortunately, it is not very easy to characterize the phase of a long chain. Essentially, the only known attribute is the radius of gyration. The way how it changes when the degree of polymerization becomes different, and how it evolves when the ambient temperature and solvent properties change, is commonly used to disclose the phase. But in any finite length chain there are corrections to scaling that complicate the detailed analysis of the phase structure. Here we introduce a quantity that we call the folding angle to identify and scrutinize the phase structure, as a complement to the radius of gyration. We argue for a mean-field level relationship between the folding angle and the scaling exponent in the radius of gyration. We then estimate the value of the folding angle in the case of crystallographic α-helical protein structures in the Protein Data Bank. We also show how the experimental value of the folding angle can be obtainedmore » computationally, using a semiclassical Born-Oppenheimer description of α-helical chiral chains.« less
Authors:
 [1] ;  [2] ;  [1] ;  [3] ;  [4]
  1. Department of Physics and Astronomy, Uppsala University, P.O. Box 803, S-75108, Uppsala (Sweden)
  2. Laboratoire de Mathematiques et Physique Theorique CNRS UMR 6083, Fédération Denis Poisson, Université de Tours, Parc de Grandmont, F37200 Tours (France)
  3. (France)
  4. (China)
Publication Date:
OSTI Identifier:
22255004
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 9; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; AMBIENT TEMPERATURE; BORN-OPPENHEIMER APPROXIMATION; CRYSTALLOGRAPHY; PARTICLES; POLYMERIZATION; POLYMERS; PROTEIN STRUCTURE; SCALING; SOLVENT PROPERTIES