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Issue 34, 2015
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Locating the nucleation sites for protein encapsulated gold nanoclusters: a molecular dynamics and fluorescence study

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Abstract

Fluorescent gold nanoclusters encapsulated by proteins have attracted considerable attention in recent years for their unique properties as new fluorescence probes for biological sensing and imaging. However, fundamental questions, such as the nucleation sites of gold nanoclusters within proteins and the fluorescence mechanism remain unsolved. Here we present a study of the location of gold nanoclusters within bovine serum albumin (BSA) combining both fully atomistic molecular dynamic (MD) simulations and fluorescence spectroscopic studies. The MD simulations show gold clusters growing close to a number of cysteine sites across all three domains of BSA, although just two major sites in domains IIB and IA were found to accommodate large clusters comprising more than 12 atoms. The dependence of the fluorescence on pH is found to be compatible with possible nucleation sites in domains IIB and IA. Furthermore, the energy transfer between tryptophan and gold nanoclusters reveals a separation of 29.7 Å, further indicating that gold nanoclusters were most likely located in the major nucleation site in domain IIB. The disclosure of the precise location of the gold nanoclusters and their surrounding amino acid residues should help better understanding of their fluorescence mechanism and aid their optimization as fluorescent nanoprobes.

Graphical abstract: Locating the nucleation sites for protein encapsulated gold nanoclusters: a molecular dynamics and fluorescence study

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Publication details

The article was received on 23 Apr 2015, accepted on 22 Jul 2015 and first published on 28 Jul 2015


Article type: Paper
DOI: 10.1039/C5CP02380G
Author version available: Download Author version (PDF)
Citation: Phys. Chem. Chem. Phys., 2015,17, 21935-21941
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    Locating the nucleation sites for protein encapsulated gold nanoclusters: a molecular dynamics and fluorescence study

    B. A. Russell, K. Kubiak-Ossowska, P. A. Mulheran, D. J. S. Birch and Y. Chen, Phys. Chem. Chem. Phys., 2015, 17, 21935
    DOI: 10.1039/C5CP02380G

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