In this research the β-turn structures of L form of serine-alanine protected dipeptide on Ramachandran map were investigated using quantum calculations at the B3LYP/6-311+G(d,p) and M06-2X/6-311+G(d,p) levels of theory in gas phase. Amongst of 243 plossible conformers of N-For-ser-ala-NH2 protected dipeptide, 26 of the found conformers having β-turn structures. The quantum theory of atoms in molecules were carried out to characterize the nature of the intramolecular hydrogen bonding in β-turn structures. The obtained results reveal that the conformer of type V because of including of three HBs is the most stable one between all β-turn structures. However, the most unstable () β-turn conformer of type I bears two and one HBs at the B3LYP and M06-2X levels of theory, respectively.
Chahkandi, B. (2021). Theoretical investigation of β-turn structures of serine-alanine protected dipeptide using quantum calculations. , 11(36), 77-63.
MLA
Behzad Chahkandi. "Theoretical investigation of β-turn structures of serine-alanine protected dipeptide using quantum calculations". , 11, 36, 2021, 77-63.
HARVARD
Chahkandi, B. (2021). 'Theoretical investigation of β-turn structures of serine-alanine protected dipeptide using quantum calculations', , 11(36), pp. 77-63.
VANCOUVER
Chahkandi, B. Theoretical investigation of β-turn structures of serine-alanine protected dipeptide using quantum calculations. , 2021; 11(36): 77-63.
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