Density functional study of infinite polyserine chains

F. Bogár, Zs Szekeres, F. Bartha, B. Penke, J. Ladik

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

Two different helical conformations (α and 3-10 helices) of polyserine are studied using density functional theory. The infinite system characterized by exact translational-rotational symmetry is examined in vacuum using the BLYP exchange-correlation functional. Geometry analysis in terms of hydrogen bond strength and total energies of the different conformers are presented. The structural changes due to the presence of the serine side chain are identified comparing the polyserine and polyglycine chains. The rotational energy curves of the side chain are presented for both investigated helices. Band structures of polyserine and polyglycine conformers are also compared.

Original languageEnglish
Pages (from-to)2965-2969
Number of pages5
JournalPhysical Chemistry Chemical Physics
Volume7
Issue number15
DOIs
Publication statusPublished - Aug 7 2005

ASJC Scopus subject areas

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

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