A computational study of glutathione and its fragments: N-acetylcisteinylglycine and γ-glutamylmethylamide

Vanna Z Y Ding, Sean S H Dawson, Lewis W Y Lau, Dongjin R. Lee, Natalie J. Galant, David H. Setiadi, Balázs Jójárt, Milán Szöri, Zoltán Mucsi, B. Viskolcz, Svend J. Knak Jensen, I. Csizmadia

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

This study reports first principle calculations and molecular mechanics calculations of glutathione and its fragments with the goal of determining whether the conformational nature of this tripeptide can be inferred based on the geometries of its constituents. Although the size of a molecule usually predetermines the applicable computational methodology (i.e., molecular mechanics or first principles), a combinatory approach that utilizes the advantages of both methods is useful to facilitate modelling of large molecular systems.

Original languageEnglish
Pages (from-to)168-173
Number of pages6
JournalChemical Physics Letters
Volume507
Issue number1-3
DOIs
Publication statusPublished - Apr 29 2011

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Molecular mechanics
glutathione
Glutathione
fragments
methodology
Molecules
Geometry
geometry
molecules

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

A computational study of glutathione and its fragments : N-acetylcisteinylglycine and γ-glutamylmethylamide. / Ding, Vanna Z Y; Dawson, Sean S H; Lau, Lewis W Y; Lee, Dongjin R.; Galant, Natalie J.; Setiadi, David H.; Jójárt, Balázs; Szöri, Milán; Mucsi, Zoltán; Viskolcz, B.; Knak Jensen, Svend J.; Csizmadia, I.

In: Chemical Physics Letters, Vol. 507, No. 1-3, 29.04.2011, p. 168-173.

Research output: Contribution to journalArticle

Ding, VZY, Dawson, SSH, Lau, LWY, Lee, DR, Galant, NJ, Setiadi, DH, Jójárt, B, Szöri, M, Mucsi, Z, Viskolcz, B, Knak Jensen, SJ & Csizmadia, I 2011, 'A computational study of glutathione and its fragments: N-acetylcisteinylglycine and γ-glutamylmethylamide', Chemical Physics Letters, vol. 507, no. 1-3, pp. 168-173. https://doi.org/10.1016/j.cplett.2011.03.067
Ding, Vanna Z Y ; Dawson, Sean S H ; Lau, Lewis W Y ; Lee, Dongjin R. ; Galant, Natalie J. ; Setiadi, David H. ; Jójárt, Balázs ; Szöri, Milán ; Mucsi, Zoltán ; Viskolcz, B. ; Knak Jensen, Svend J. ; Csizmadia, I. / A computational study of glutathione and its fragments : N-acetylcisteinylglycine and γ-glutamylmethylamide. In: Chemical Physics Letters. 2011 ; Vol. 507, No. 1-3. pp. 168-173.
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