Elastic properties of the poly-L-glycine α-helix from periodic SCF-LMO calculations

Fabio Pichierri, Akinori Sarai

研究成果: Article査読

9 被引用数 (Scopus)

抄録

The elastic properties of the α-helix of poly-L-glycine have been investigated by means of periodic self-consistent field (SCF) calculations and localized molecular orbitals (LMO), within the framework of the semi-empirical AM1 method. A cluster containing eighteen L-glycine residues was progressively stretched along the main axis and its geometry was re-optimized by fixing only the total length, in order to maintain the α-helix structure at the strained state. From the regression analysis of the calculated heat of formation versus cluster length, we obtained a longitudinal Young's elastic modulus of 65 GPa. The formation of a non-planar peptide bond indicates the appearance of strain localization in the α-helix structure under tensile loading.

本文言語English
ページ(範囲)536-542
ページ数7
ジャーナルChemical Physics Letters
322
6
DOI
出版ステータスPublished - 2000 6月 2
外部発表はい

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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