abstract: We study the geometric properties of the energy landscape of coarse-grained, off-lattice models of polymers by endowing the configuration space with a suitable metric, depending on the potential energy function, such that the dynamical trajectories are the geodesics of the metric. Using numerical simulations, we show that the fluctuations of the curvature clearly mark the folding transition, and that this quantity allows to distinguish between polymers having a proteinlike behavior (i.e., that fold to a unique configuration) and polymers which undergo a hydrophobic collapse but do not have a folding transition. These geometrical properties are defined by the potential energy without requiring any prior knowledge of the native configuration.

Curvature of the energy landscape and folding of model proteins / L. N. MAZZONI; L. CASETTI. - In: PHYSICAL REVIEW LETTERS. - ISSN 0031-9007. - STAMPA. - 97:(2006), pp. 218104-218104. [10.1103/PhysRevLett.97.218104]

Curvature of the energy landscape and folding of model proteins

CASETTI, LAPO
2006

Abstract

abstract: We study the geometric properties of the energy landscape of coarse-grained, off-lattice models of polymers by endowing the configuration space with a suitable metric, depending on the potential energy function, such that the dynamical trajectories are the geodesics of the metric. Using numerical simulations, we show that the fluctuations of the curvature clearly mark the folding transition, and that this quantity allows to distinguish between polymers having a proteinlike behavior (i.e., that fold to a unique configuration) and polymers which undergo a hydrophobic collapse but do not have a folding transition. These geometrical properties are defined by the potential energy without requiring any prior knowledge of the native configuration.
2006
97
218104
218104
L. N. MAZZONI; L. CASETTI
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Utilizza questo identificatore per citare o creare un link a questa risorsa: https://hdl.handle.net/2158/251606
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