Ulrich H. E. HANSMANN, Masato MASUYA and Yuko OKAMOTO
[Proc. Natl. Acad. Sci. USA 94, 10652 (1997)]
We perform a generalized-ensemble simulation of a small peptide taking the interactions among all atoms into account. From this simulation we obtain thermodynamic quantities over a wide range of temperatures. In particular, we show that the folding of a small peptide is a multi-stage process with two characteristic temperatures, the collapse temperature T(theta) and the folding temperature Tf. Our results give supporting evidence for the energy landscape picture and funnel concept. These ideas were previously developed in the context of studies of simplified protein models, and here checked in an all-atom Monte Carlo simulation.