【摘 要】
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Density functional calculations were performed to investigate the interaction of histidine,phenylalanine,tryptophan and tyrosine with the outer surface of d
【机 构】
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School of Chemistry and Chemical Engineering,Chongqing University,Chongqing,400030
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Density functional calculations were performed to investigate the interaction of histidine,phenylalanine,tryptophan and tyrosine with the outer surface of different charged(7,7)single-walled carbon nanotube(CNT)/single-walled carbon nanoface(fCNT)by the two-layer oniom method M06-2X/6-31+g(d,p)/M06-2X/6-31g(d),which can get insights into the interaction mechanisms of bioelectrodes.The aromatic rings of the amino acids prefer to orient in parallel with the plane of the nanoface/nanorube,which bears the signature of weak π-π interactions.The formations of π-π stacking can efficiently increase the contacting surface to promote charge transport between the close side chains of aromatic residues and CNT in proteins.In addition,the presence of peptide chains can enhance the binding strength of aromatic residues on CNT surfaces,which keeps the stability of protein-CNT bioelectrodes by changing the charge state of CNTs.The attractiveness of such complex is to improved bioelectrode performance in terms of sensitivity,selectivity(enzymatic biosensors,immunosensors and cell sensors)and power(biofuel cells).
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