2026-03-10T21:19:19Z https://kanazawa-u.repo.nii.ac.jp/oai

oai:kanazawa-u.repo.nii.ac.jp:00010128 2024-06-20T05:58:03Z 934:935:937

Glass transition in an off-lattice protein model studied by molecular dynamics simulations. Baumketner, A. 15042 Shea, J.E. 15043 Hiwatari, Yasuaki 15044 20019491 20019491 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 journal article The American Physical Society 2003-01-01 VoR application/pdf Physical Review E 1 67 011912-1 011912-6 15393755 https://kanazawa-u.repo.nii.ac.jp/record/10128/files/SC-PR-HIWATARI-Y-PhysRevE_67_011912.pdf http://hdl.handle.net/2297/1683 https://kanazawa-u.repo.nii.ac.jp/records/10128 eng https://doi.org/10.1103/physreve.67.011912 © 2003 The American Physical Society