Compact phases of polymers with hydrogen bonding

Details Compact phases of polymers with hydrogen bonding Compact phases of polymers with hydrogen bonding

2001-12-05

arxiv.org/abs/cond-mat/0112076v2

PHYSICAL REVIEW E 67 (2): art. no. 021805 Part 1 FEB 2003

Physics

Condensed Matter

Statistical Mechanics

5 pages, 3 figures; revised version published in PRE

Scientific paper

10.1103/PhysRevE.67.021805

We propose an off-lattice model for a self-avoiding homopolymer chain with two different competing attractive interactions, mimicking the hydrophobic effect and the hydrogen bond formation respectively. By means of Monte Carlo simulations, we are able to trace out the complete phase diagram for different values of the relative strength of the two competing interactions. For strong enough hydrogen bonding, the ground state is a helical conformation, whereas with decreasing hydrogen bonding strength, helices get eventually destabilized at low temperature in favor of more compact conformations resembling $\beta$-sheets appearing in native structures of proteins. For weaker hydrogen bonding helices are not thermodynamically relevant anymore.

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