화학공학소재연구정보센터
Journal of Physical Chemistry B, Vol.101, No.49, 10576-10583, 1997
Theoretical Investigation of the Cyclic Peptide System Cyclo((D-ALA-Glu-D-ALA-Gln)(M=1-4))
Using newly developed theoretical methods, we present preliminary results for some calculated properties of the cyclic peptide system cyclo[(D-Ala-Glu-o-Ala-Gln)(m=1-4)]. These calculations are motivated by the fact that the cyclo[(D-Ala-Glu-D-Ala-Gln)(2)] cyclic peptide structure was the first cyclic peptide structure synthesized by an experimental group through a self-assembly process. in this paper, we calculate the electronic structure and vibrational mode properties of the isolated ring structures for cyclo[(D-Ala-Glu-D-Ala-Gln)(m=1-4)] and of the cyclic peptide nanotube system cyclo[(D-Ala-Glu-D-Ala-Gln)(2)]. The HOMO-LUMO gap is wide (similar to 5.0 eV) yielding a transparent material with possibly unique bioelectronic device applications. In addition, we find that the C-O carbonyl stretch modes and the N-H amide-I stretch modes of these isolated ring structures to be highly localized al around 1773 and 3192 cm(-1), respectively.