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In-Depth Information
0.75
0.7
0.65
0.6
0.55
0.5
0.45
0.4
0.35
0.3
0.25
0.2
0
0.2
0.4
0.6
0.8
1
1.2
1.4
T
0.75
0.7
0.65
0.6
0.55
0.5
0.45
0.4
0.35
0.3
0
0.2
0.4
0.6
0.8
1
1.2
1.4
T
(T ) for the sequence S
2
b
(on the left) and for the sequence S
22
i
Fig. 6.11.
(on the right). The
curves are a guide to the eye.
We have shown that a geometric quantity which measures the amplitude of the
curvature uctuations of the energy landscape, , when plotted as a function of the
temperature T shows a dramatically dierent behavior when the system undergoes
a folding transition with respect to when only a hydrophobic collapse is present;
(T) can thus be used to mark the folding transition and to identify good folders,
within the model considered here.
It must be stressed that no knowledge of the native state is necessary to dene ,
and that it can be computed with the same computational eort needed to obtain
the specic heat and other thermodynamic observables. This means that using
e.g. reweighting histogram techniques one can reliably estimate the behavior of as
a function of T using few simulation runs at properly chosen temperatures, if not
a single one. Hence, if tested successfully on other, maybe more rened models of
