Please use this identifier to cite or link to this item:
https://repositorio.ufba.br/handle/ri/13251
metadata.dc.type: | Artigo de Periódico |
Title: | Properties of cyclo-β-tetrapeptide assemblies investigated by means of DFT calculations |
Other Titles: | Journal of Molecular Structure: THEOCHEM |
Authors: | Mota, Fernando de Brito Rivelino, Roberto |
metadata.dc.creator: | Mota, Fernando de Brito Rivelino, Roberto |
Abstract: | We present a theoretical study of structural, energetic, and electronic properties of hollow tubular structures of cyclo-β-tetrapeptides using density functional theory methods. Our calculations consider first a cyclic subunit made of four β-peptide residues, which is fully optimized with gradient-corrected exchange-correlation functionals. Second, we completely optimize the structures of dimer and trimer composed of these ring-shaped subunits. It is found that these tubular structures form strongly hydrogen-bonded systems with interaction energy of −0.86 and −1.68 eV, respectively, after correcting for basis set superposition error. Also, we evaluate the cooperative effects in the trimer formation. This is obtained as ∼19% of the total interaction energy. Considering a decomposition energy scheme, the calculated three-body term corresponds to ∼13% of the total binding energy. |
Keywords: | Density functional theory Cyclo-β-Tetrapeptides Organic nanotubes |
URI: | http://www.repositorio.ufba.br/ri/handle/ri/13251 |
Issue Date: | 2006 |
Appears in Collections: | Artigo Publicado em Periódico (FIS) |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
1-s2.0-S0166128006005483-main.pdf Restricted Access | 949,69 kB | Adobe PDF | View/Open Request a copy |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.