Interactions between amino acid and carboxyl-functionalized C60 cage
Document Type
Article
Publication Date
9-30-2008
Department
Department of Materials Science and Engineering
Abstract
Glycine is employed as the simplest representative of a backbone unit of a protein to examine the interaction between amino acid and carboxyl-functionalized C60 cage (C60C3H5COOH). The B3LYP/6-31G(d) DFT calculations show that the interaction between glycine and C60C3H5COOH forms two strong hydrogen bonds, resulting in stable complexes. The bonding of the carboxyl group of C60C3H5COOH to the carboxyl and amino groups of glycine produces the most and the least stable complexes with stabilization energies of 17.1 and 5.6 kcal/mol, respectively. Those results predict that the introduction of carboxyl-functionalized C60 cages into bio-system (such as human body) may affect the structures of proteins.
Publication Title
Journal of Molecular Structure: THEOCHEM
Recommended Citation
Hu, Y.
(2008).
Interactions between amino acid and carboxyl-functionalized C60 cage.
Journal of Molecular Structure: THEOCHEM,
865(1-3), 94-97.
http://doi.org/10.1016/j.theochem.2008.06.024
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/2380
Publisher's Statement
© 2008 Elsevier B.V. All rights reserved. Publisher’s version of record: https://doi.org/10.1016/j.theochem.2008.06.024