Journal of molecular graphics & modelling

A DFT study on the interaction between adsorbed silver on C₆₀ and disulfide bond.

PMID 23085174


Adsorption of a silver atom on the surface of Buckyball (C₆₀) was investigated using density functional theory (DFT). The Ag atom tends to occupy the bridge site over C--C bond in pentagon-hexagon ring junction with the binding energy of -38.33 kcal mol⁻¹. The capability of destroying S--S bond by both a single silver atom and the silver atom adsorbed on C₆₀ was also investigated by DFT calculations using dimethyl disulfide as the molecular model. The results of the natural bond orbital (NBO) and population analysis indicate that the cleavage of the S--S bond effectively occurs by the silver atom adsorbed on C₆₀. Since denaturation of disulfide bonds of envelope glycoprotein (gp) 120 is a key step in the prevention of the spread of HIV-1, the development of the proposed study is promised to HIV-1 research field.

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