Glass transition in an off-lattice protein model studied by molecular dynamics simulations.

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In this paper we report the results of a numerical investigation of the glass transition phenomenon in aminimalist protein model. The inherent structure theory of Stillinger and Weber was applied to an off-latticeprotein model with a native state b-sheet motif. By using molecular dynamics simulations and the steepestdescent method, sets of local potential energy minima were generated for the model over a range of temperatures.The mean potential energy of the inherent structures allowed to make rough estimates of the glasstransitiontemperature TK . More accurately TK was computed by direct evaluations of the total and vibrationalentropies. It is found that for the present model the thermodynamic ratio of the folding and glass-transitiontemperatures is 1.7 which is in good agreement with experimental observations.
The American Physical Societyの論文