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Endo[metallo] SWNT‐amino acid interactions: A theoretical study
Author(s) -
Jalbout Abraham F.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21818
Subject(s) - density functional theory , tryptophan , tyrosine , chemistry , atom (system on chip) , amino acid , metal , phenylalanine , computational chemistry , quantum , chemical physics , physics , organic chemistry , quantum mechanics , biochemistry , computer science , embedded system
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. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010