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

TitleA computational study of glutathione and its fragments: N-acetylcisteinylglycine and gamma-glutamylmethylamide
Publication TypeJournal Article
Year of Publication2011
AuthorsDing VZY, Dawson SSH, Lau LWY, Lee DJR, Galant NJ, Setiadi DH, Jojart B, Szori M, Mucsi Z, Viskolcz B, Jensen SKJ, Csizmadia IG
JournalChemical Physics Letters
Volume507
Pagination168-173
Date PublishedAPR 29
ISSN0009-2614
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. (C) 2011 Elsevier B.V. All rights reserved.

DOI10.1016/j.cplett.2011.03.067