Density functional study of infinite polyserine chains

Two different helical conformations (alpha 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 hyd...

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Bibliographic Details
Published in:	Physical chemistry chemical physics : PCCP Vol. 7; no. 15; p. 2965
Main Authors:	Bogár, F, Szekeres, Zs, Bartha, F, Penke, B, Ladik, J
Format:	Journal Article
Language:	English
Published:	England 07-08-2005
Subjects:	Hydrogen Bonding Peptides - chemistry Protein Structure, Secondary Thermodynamics
Online Access:	Get more information
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Summary:	Two different helical conformations (alpha 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.
ISSN:	1463-9076
DOI:	10.1039/b504488j