Curvature of the energy landscape and folding of model proteins.
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.
Mazzoni
Lorenzo N
LN
Dipartimento di Fisica and Centro per lo Studio delle Dinamiche Complesse (CSDC), Università di Firenze, via G. Sansone 1, I-50019 Sesto Fiorentino (FI), Italy. mazzoni@fi.infn.it
Casetti
Lapo
L
D055598:Chemical Phenomena; D002627:Chemistry, Physical; D008956:Models, Chemical; D017510:Protein Folding; D011506:Proteins / Q000737:chemistry*; D013816:Thermodynamics
D011506:Proteins