Physics – Condensed Matter – Soft Condensed Matter
Scientific paper
2006-12-28
J. Chem. Phys. 126, 034902 (2007)
Physics
Condensed Matter
Soft Condensed Matter
26 pages, 30 figures, corrected some typos
Scientific paper
10.1063/1.2403868
A self-consistent field theory was developed in the grand-canonical ensemble formulation to study transitions in a helix-coil multiblock globule. Helical and coil parts are treated as stiff rods and self-avoiding walks of variable lengths correspondingly. The resulting field-theory takes, in addition to the conventional Zimm-Bragg (B.H. Zimm, I.K. Bragg, J. Chem. Phys. 31, 526 (1959)) parameters, also three-dimensional interaction terms into account. The appropriate differential equations which determine the self-consistent fields were solved numerically with finite element method. Three different phase states are found: open chain, amorphous globule and nematic liquid-crystalline (LC) globule. The LC-globule formation is driven by the interplay between the hydrophobic helical segments attraction and the anisotropic globule surface energy of an entropic nature. The full phase diagram of the helix-coil copolymer was calculated and thoroughly discussed. The suggested theory shows a clear interplay between secondary and tertiary structures in globular homopolypeptides.
Nowak Christian
Rostiashvili Vakhtang G.
Vilgis Thomas A.
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