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arXiv · 1910.06670

Chain stiffness bridges conventional polymer and bio-molecular phases}

Tatjana Skrbic·Jayanth R. Banavar·Achille Giacometti
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Abstract

Chain molecules play important roles in industry and in living cells. Our focus here is on distinct ways of modeling the stiffness inherent in a chain molecule. We consider three types of stiffnesses -- one yielding an energy penalty for local bends (energetic stiffness) and the other two forbidding certain classes of chain conformations (entropic stiffness). Using detailed Wang-Landau microcanonical Monte Carlo simulations, we study the interplay between the nature of the stiffness and the ground state conformation of a self-attracting chain. We find a wide range of ground state conformations including a coil, a globule, a toroid, rods, helices, zig-zag strands resembling $\beta$-sheets, as well as knotted conformations allowing us to bridge conventional polymer phases and biomolecular phases. An analytical mapping is derived between the persistence lengths stemming from energetic and entropic stiffness. Our study shows unambiguously that different stiffness play different physical roles and have very distinct effects on the nature of the ground state of the conformation of a chain, even if they lead to identical persistence lengths.

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Tatjana Skrbic, Jayanth R. Banavar, Achille Giacometti. 2019-10-15. Chain stiffness bridges conventional polymer and bio-molecular phases}. https://doi.org/10.1063/1.5123720

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