Issue 15, 2005

Density functional study of infinite polyserine chains

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.

Graphical abstract: Density functional study of infinite polyserine chains

Article information

Article type
Paper
Submitted
31 Mar 2005
Accepted
09 Jun 2005
First published
23 Jun 2005

Phys. Chem. Chem. Phys., 2005,7, 2965-2969

Density functional study of infinite polyserine chains

F. Bogár, Zs. Szekeres, F. Bartha, B. Penke and J. Ladik, Phys. Chem. Chem. Phys., 2005, 7, 2965 DOI: 10.1039/B504488J

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