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, Y. Chen

Research output: Contribution to journalArticle

25 Citations (Scopus)
101 Downloads (Pure)

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.

Original languageEnglish
Pages (from-to)21935-21941
Number of pages7
JournalPhysical Chemistry Chemical Physics
Volume17
Issue number34
DOIs
Publication statusPublished - 22 Jul 2015

Fingerprint

Nanoclusters
nanoclusters
Gold
Molecular dynamics
Nucleation
Fluorescence
nucleation
gold
molecular dynamics
proteins
fluorescence
Proteins
Bovine Serum Albumin
albumins
serums
Nanoprobes
tryptophan
cysteine
Computer simulation
Tryptophan

Keywords

  • fluorescent gold nanoclusters
  • fluorescence probes
  • bio-sensing
  • biological imaging

Cite this

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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 {\AA}, 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.",
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Locating the nucleation sites for protein encapsulated gold nanoclusters : a molecular dynamics and fluorescence study. / Russell, B. A.; Kubiak-Ossowska, K.; Mulheran, P. A.; Birch, D. J. S.; Chen, Y.

In: Physical Chemistry Chemical Physics, Vol. 17, No. 34, 22.07.2015, p. 21935-21941.

Research output: Contribution to journalArticle

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