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 strengths 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 the native structures of proteins. For weaker hydrogen bonding helices are not thermodynamically relevant anymore.

Compact phases of polymers with hydrogen bonding

TROVATO, ANTONIO;
2003

Abstract

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 strengths 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 the native structures of proteins. For weaker hydrogen bonding helices are not thermodynamically relevant anymore.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11577/155304
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