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Glass transition in an off-lattice protein model studied by molecular dynamics simulations. Baumketner, A. Shea, J.E. 20019491 Hiwatari, Yasuaki © 2003 The American Physical Society AA11558033 In this paper we report the results of a numerical investigation of the glass transition phenomenon in a minimalist protein model. The inherent structure theory of Stillinger and Weber was applied to an off-lattice protein model with a native state b-sheet motif. By using molecular dynamics simulations and the steepest descent 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 glasstransition temperature TK . More accurately TK was computed by direct evaluations of the total and vibrational entropies. It is found that for the present model the thermodynamic ratio of the folding and glass-transition temperatures is 1.7 which is in good agreement with experimental observations. 金沢大学理学部 The American Physical Society 2003-01-01 2017-10-03 eng journal article VoR http://hdl.handle.net/2297/1683 https://kanazawa-u.repo.nii.ac.jp/records/10128 https://doi.org/10.1103/physreve.67.011912 15393755 Physical Review E 67 1 011912-1 011912-6 https://kanazawa-u.repo.nii.ac.jp/record/10128/files/SC-PR-HIWATARI-Y-PhysRevE_67_011912.pdf application/pdf 90.7 kB 2017-10-03