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• W2026169544 abstract "Geometrical effects on folding of macromolecules are investigated using linear chains with tetrahedral structure and hard-core interactions among its monomers; extra self-avoidance, namely, nontopological neighbor, is also considered. Our results were obtained by exact calculations using chains with small number N of monomers (up to 16) and by Monte Carlo simulation, using the ensemble growth method (EGM), for larger N. For some cases we provide a comparative study using two types of lattice and three different models. The original number of angle choices, ζ=3 (coordination number), is shown to be effectively reduced to ζeff=2.760, and the radius of gyration and end-to-end distance, for finite chains (N⩽140), scales with the number of monomers as Nν, where ν≅2/3. This is significantly larger than the corresponding value for the self-avoiding walk model, ν≅0.6. The relative frequency of monomer pair contacts was obtained by the exact Gibbs ensemble, involving all possible configurations. The same calculation using the EGM reveals ergodic difficulties; its significance on the setting up of pathways for folding of macromolecules is discussed." @default.
• W2026169544 created "2016-06-24" @default.
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• W2026169544 date "1997-05-08" @default.
• W2026169544 modified "2023-10-16" @default.
• W2026169544 title "Geometrical effects on folding of macromolecules" @default.
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• W2026169544 doi "https://doi.org/10.1063/1.473744" @default.
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