Endo[Metallo] SWNT-Amino Acid Interactions: A Theoretical Study
Por:
Jalbout A.F.
Publicada:
15 mar 2010
Resumen:
We propose that an atom of calcium (Ca) which is an alkaline earth metal on encapsulation inside of a metallic armchair (5,5) (SWNT) species can have stronger amino acid interactions. From our calculations of various physical parameters we depict several configurations in which such an endo[metallo] SWNT can be modified by an internally placed Ca atom. Density functional theory (DFT) calculations reveal that the most favorable interactions of the SWNT system is with tryptophan, tyrosine, and phenylalanine that can be directly correlated to the backbone geometry of the amino acid species. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 110: 831-837, 2010
Filiaciones:
Jalbout A.F.:
Univ Nacl Autonoma Mexico, Dept Quim, Inst Ciencias Nucl, Mexico City 04510, DF, Mexico
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