Vs. Pande et Ds. Rokhsar, IS THE MOLTEN GLOBULE A 3RD PHASE OF PROTEINS, Proceedings of the National Academy of Sciences of the United Statesof America, 95(4), 1998, pp. 1490-1494
The equilibrium properties of proteins are studied by Monte Carlo simu
lation of two simplified models of protein-like heteropolymers. These
models emphasize the polymeric entropy of the fluctuating polypeptide
chain, Our calculations suggest a generic phase diagram that contains
a thermodynamically distinct ''molten globule'' state in addition to a
rigid native state and a nontrivial unfolded state. The roles of side
-chain packing and loop entropy are discussed.