By using a generic coarse grained polypeptide model, we perform multicanonical molecular dynamics simulations for determining the equilibrium conformation state diagram of a single homopolypeptide chain as a function of the chain length and temperature. The state diagram highlights the thermal regimes of stability for various conformational patterns in polypeptides, including swollen, random and collapsed coils, globular structures, extended and bended helices, and compact bundles. Remarkably, at low temperatures we observe a sharp transition from extended helix to compact bundles as the chain length increases. This finding indicates that the chain length is one of the intrisic factors that can trigger - transformations in a broad class of polypeptides. © 2011 American Institute of Physics.
Ricchiuto P., Brukhno A.V., Paci E., Auer S. (2011). Communication: Conformation state diagram of polypeptides: A chain length induced α - β transition. THE JOURNAL OF CHEMICAL PHYSICS, 135(6), 061101-061110 [10.1063/1.3624928].
Communication: Conformation state diagram of polypeptides: A chain length induced α - β transition
Paci E.;
2011
Abstract
By using a generic coarse grained polypeptide model, we perform multicanonical molecular dynamics simulations for determining the equilibrium conformation state diagram of a single homopolypeptide chain as a function of the chain length and temperature. The state diagram highlights the thermal regimes of stability for various conformational patterns in polypeptides, including swollen, random and collapsed coils, globular structures, extended and bended helices, and compact bundles. Remarkably, at low temperatures we observe a sharp transition from extended helix to compact bundles as the chain length increases. This finding indicates that the chain length is one of the intrisic factors that can trigger - transformations in a broad class of polypeptides. © 2011 American Institute of Physics.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.