Curvature of the Energy Landscape and Folding of Model Proteins

Lorenzo N. Mazzoni and Lapo Casetti
Phys. Rev. Lett. 97, 218104 – Published 22 November 2006

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.

  • Figure
  • Received 15 March 2006

DOI:https://doi.org/10.1103/PhysRevLett.97.218104

©2006 American Physical Society

Authors & Affiliations

Lorenzo N. Mazzoni1,* and Lapo Casetti1,2,†

  • 1Dipartimento di Fisica and Centro per lo Studio delle Dinamiche Complesse (CSDC), Università di Firenze, via G. Sansone 1, I-50019 Sesto Fiorentino (FI), Italy
  • 2Istituto Nazionale di Fisica Nucleare (INFN), Sezione di Firenze, Italy

  • *Electronic address: mazzoni@fi.infn.it
  • Electronic address: lapo.casetti@unifi.it; To whom correspondence should be addressed.

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Vol. 97, Iss. 21 — 24 November 2006

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