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

Fabio Pichierri; Akinori Sarai

doi:10.1016/S0009-2614(00)00448-6

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

Fabio Pichierri, Akinori Sarai

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9 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	536-542
Number of pages	7
Journal	Chemical Physics Letters
Volume	322
Issue number	6
DOIs	https://doi.org/10.1016/S0009-2614(00)00448-6
Publication status	Published - 2000 Jun 2
Externally published	Yes

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/S0009-2614(00)00448-6

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title = "Elastic properties of the poly-L-glycine α-helix from periodic SCF-LMO calculations",

abstract = "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.",

author = "Fabio Pichierri and Akinori Sarai",

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T1 - Elastic properties of the poly-L-glycine α-helix from periodic SCF-LMO calculations

AU - Pichierri, Fabio

AU - Sarai, Akinori

PY - 2000/6/2

Y1 - 2000/6/2

N2 - 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.

AB - 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.

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DO - 10.1016/S0009-2614(00)00448-6

M3 - Article

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SP - 536

EP - 542

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 6

ER -

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

Abstract

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