Complexes of a bio-molecule and a C60 cage |
| |
Authors: | Yun Hang Hu Eli Ruckenstein |
| |
Institution: | aDepartment of Chemical and Biological Engineering, State University of New York at Buffalo, Buffalo, NY 14260, United States |
| |
Abstract: | C60 is the most important fullerene cage and glycine is the simplest representative of a backbone unit of a protein. In this paper, the structures and the energies of glycine–C60 complexes were calculated at the B3LYP/6-31G(d) level DFT. It was found that the binding of glycine to C60 generated a slightly unstable complex via its amino nitrogen, a moderately unstable complex via its hydroxyl oxygen, and a very unstable complex via its carbonyl oxygen. This indicates that fullerene cages might be unable to form stable bindings to proteins via their amino nitrogen, hydroxyl oxygen and carbonyl oxygen active sites. |
| |
Keywords: | Fullerene cage Glycine C60 Amino acid Density functional theory |
本文献已被 ScienceDirect 等数据库收录! |
|