Density functional study of infinite polyserine chains.

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

Protein Chemistry Research Group of the Hungarian Academy of Sciences, University of Szeged, Dóm tér 8, H-6720 Szeged, Hungary. bogar@sol.cc.u-szeged.hu

Physical chemistry chemical physics : PCCP 2005 Aug 7

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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.

Citation

F Bogár, Zs Szekeres, F Bartha, B Penke, J Ladik. Density functional study of infinite polyserine chains. Physical chemistry chemical physics : PCCP. 2005 Aug 7;7(15):2965-9