Theoretical studies of monomer and dimer of cyclo[(-L-Phe1-D-Ala2-)n] and cyclo[(-L-Phe1-D-MeN-Ala2-)n] (n = 3-6)
Abstract
The monomer and dimer structures of cyclo[(-L-Phe -D-Ala ) -] and cyclo[(-L-Ph -D- N-Ala ) -](n = 3-6) were studied by using the semiempirical molecular orbital AM1 method and the density functional B3LYP method. The structural characteristics of these molecules were revealed, some of which are not yet confirmed experimentally. The influences of the substituents and ring size on molecular structure and the self-assembly process are discussed in detail. The inherent impetus for these molecules to self-assemble to polypeptide nanotubes is discussed.
Department(s)
Chemistry and Biochemistry
Document Type
Article
DOI
https://doi.org/10.1021/jp0114790
Publication Date
2-21-2002
Recommended Citation
Chen, Guangju, Shujun Su, and Ruozhuang Liu. "Theoretical Studies of Monomer and Dimer of Cyclo [(− l-Phe-d-Ala−) n] and Cyclo [(− l-Phe1-d-Me N-Ala2−) n](n= 3− 6)." The Journal of Physical Chemistry B 106, no. 7 (2002): 1570-1575.
Journal Title
Journal of Physical Chemistry B
