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Nearest-Neighbor Interactions and Their Influence on the Structural Aspects of Dipeptides
Joint Authors
Source
Biochemistry Research International
Issue
Vol. 2013, Issue 2013 (31 Dec. 2013), pp.1-12, 12 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2013-09-18
Country of Publication
Egypt
No. of Pages
12
Main Subjects
Abstract EN
In this theoretical study, the role of the side chain moiety of C-terminal residue in influencing the structural and molecular properties of dipeptides is analyzed by considering a series of seven dipeptides.
The C-terminal positions of the dipeptides are varied with seven different amino acid residues, namely.
Val, Leu, Asp, Ser, Gln, His, and Pyl while their N-terminal positions are kept constant with Sec residues.
Full geometry optimization and vibrational frequency calculations are carried out at B3LYP/6-311++G(d,p) level in gas and aqueous phase.
The stereo-electronic effects of the side chain moieties of C-terminal residues are found to influence the values of Φ and Ω dihedrals, planarity of the peptide planes, and geometry around the C7 α-carbon atoms of the dipeptides.
The gas phase intramolecular H-bond combinations of the dipeptides are similar to those in aqueous phase.
The theoretical vibrational spectra of the dipeptides reflect the nature of intramolecular H-bonds existing in the dipeptide structures.
Solvation effects of aqueous environment are evident on the geometrical parameters related to the amide planes, dipole moments, HOMOLUMO energy gaps as well as thermodynamic stability of the dipeptides.
American Psychological Association (APA)
Das, Gunajyoti& Mandal, Shilpi. 2013. Nearest-Neighbor Interactions and Their Influence on the Structural Aspects of Dipeptides. Biochemistry Research International،Vol. 2013, no. 2013, pp.1-12.
https://search.emarefa.net/detail/BIM-509875
Modern Language Association (MLA)
Das, Gunajyoti& Mandal, Shilpi. Nearest-Neighbor Interactions and Their Influence on the Structural Aspects of Dipeptides. Biochemistry Research International No. 2013 (2013), pp.1-12.
https://search.emarefa.net/detail/BIM-509875
American Medical Association (AMA)
Das, Gunajyoti& Mandal, Shilpi. Nearest-Neighbor Interactions and Their Influence on the Structural Aspects of Dipeptides. Biochemistry Research International. 2013. Vol. 2013, no. 2013, pp.1-12.
https://search.emarefa.net/detail/BIM-509875
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-509875