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- W1980476851 abstract "The building blocks of a promising class of peptide nanotubes composed of alternating D-α-amino acids and (1R,3S)-3-aminocyclohexane (or cyclopentane) carboxylic acid (D-γ-Ach or D-γ-Acp) were explored by computational methods. Specifically, density functional theory (DFT) calculations on monomers and dimers of γ-Ach-based and γ-Acp-based α,γ-cyclo-hexapeptides and cyclo-octapeptides were carried out to investigate the experimentally observed preference for α−α over γ−γ dimerization, associated with the two types of stacking patterns present in these peptide nanotubes, as well as the preference for heterodimerization versus homodimerization. Full geometry optimizations were performed at the B3LYP/6-31G(d) level, and single point calculations were subsequently carried out with the B3LYP and M05-2X functionals and the 6-31+G(d,p) basis set. The calculations predict that the interaction energies in the α−α species are quite similar to those in the γ−γ dimers. However, a comparison of dimerization energies (i.e., interaction energies plus deformation energies of monomers) shows that α−α dimerization is energetically favored over γ−γ dimerization. The calculations strongly suggest that the preference for α−α binding is governed by differences between the deformation energies in the α and γ monomers, rather than by differences between the relative strengths of the α−α and γ−γ hydrogen-bonding patterns. Calculations based on local properties of the electron density support the previous suggestion that the H−N bonds of the α-amino acids are more polarized than those of the γ-amino acids." @default.
- W1980476851 created "2016-06-24" @default.
- W1980476851 creator A5033369981 @default.
- W1980476851 creator A5035724212 @default.
- W1980476851 creator A5056230474 @default.
- W1980476851 creator A5069911218 @default.
- W1980476851 date "2010-03-30" @default.
- W1980476851 modified "2023-09-27" @default.
- W1980476851 title "Interaction and Dimerization Energies in Methyl-Blocked α,γ-Peptide Nanotube Segments" @default.
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