A method to reconstruct the energy landscape of small peptides is presented with reference to a two-dimensional off-lattice model. The starting point is a statistical analysis of the configurational distances between generic minima and directly connected pairs (DCP). As the mutual distance of DCP is typically much smaller than that of generic pairs, a metric criterion can be established to identify the great majority of DCP. Advantages and limits of this approach are thoroughly analyzed for three different heteropolymeric chains. A funnel-like structure of the energy landscape is found in all of the three cases, but the escape rates clearly reveal that the native configuration is more easily accessible (and is significantly more stable) for the sequence that is expected to behave as a real protein.
Exploring the energy landscape of model proteins: a metric criterion for the determination of dynamical connectivity / L. Bongini; R. Livi; A. Politi; A. Torcini. - In: PHYSICAL REVIEW E, STATISTICAL, NONLINEAR, AND SOFT MATTER PHYSICS. - ISSN 1539-3755. - STAMPA. - 72:(2005), pp. 051929-051937.
Exploring the energy landscape of model proteins: a metric criterion for the determination of dynamical connectivity
LIVI, ROBERTO;
2005
Abstract
A method to reconstruct the energy landscape of small peptides is presented with reference to a two-dimensional off-lattice model. The starting point is a statistical analysis of the configurational distances between generic minima and directly connected pairs (DCP). As the mutual distance of DCP is typically much smaller than that of generic pairs, a metric criterion can be established to identify the great majority of DCP. Advantages and limits of this approach are thoroughly analyzed for three different heteropolymeric chains. A funnel-like structure of the energy landscape is found in all of the three cases, but the escape rates clearly reveal that the native configuration is more easily accessible (and is significantly more stable) for the sequence that is expected to behave as a real protein.I documenti in FLORE sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.