IIIT Hyderabad Publications |
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A theoretical study on interaction of proline with gold clusterAuthors: Sandhya Rai,N. V. Suresh Kumar,Harjinder Singh Journal: Bulletin of Materials Science Date: 2011-06-29 Report no: IIIT/TR/2011/17 AbstractInteraction of proline with gold cluster was studied using density functional theory (DFT). Two types of mixed basis sets UB3LYP/6-311++G LANL2MB and UB3LYP/6-311++G LANL2DZ were used for optimization of complex structures. Proline interacts with gold cluster either through one anchor bond, N-Au or an anchor bond O-Au associated with a non-conventional O-H…Au hydrogen bond. Among these interactions, higher tendency for interaction is seen with Au cluster through amide terminal. Natural bond orbital analysis (NBO) is used to substantiate the results. Full article: pdf Centre for Computational Natural Sciences and Bioinformatics |
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