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Interaction of Amino acids with gold clustersAuthors: Sandhya Rai,Harjinder Singh Conference: Theoretical Chemistry Symposium 2010 (TCS10 2010) Date: 2010-12-08 Report no: IIIT/TR/2010/119 AbstractQuantum chemical calculations using density functional theory (DFT) were carried out on systems containing gold atoms attached to amino acids (Proline, Histidine and Arginine). Geometries of amino acids with gold cluster were optimized using the DFT-B3LYP approach. The mixed basis set were used keeping 6-311++G for the amino acid part and 3 dierent basis sets were used for the gold part, i. e., LANL2DZ, LANL2MB and SDD. A comparision of the results using dierent basis sets was made. The interaction between the two moieties has two major components: (a) the anchoring N-Au and O-Au bond and (b) the non covalent interactions between Au and N-H or O-H bonds. The results indicate that there is eective charge transfer from amino acid to the gold cluster. This was conrmed by the natural bond orbital (NBO) analysis. The NBO analysis was also done in order to calculate the charge transfer, natural population analysis (NPA), and Wiberg bond indices of the complexes. The studies also indicated that these bond are partially covalent. Full paper: pdf Centre for Computational Natural Sciences and Bioinformatics |
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