The molecular mechanism of the ligand exchange reaction of an antibody against a glutathione-coated gold cluster

Research output: Contribution to journalArticle


  • Víctor Rojas-Cervellera
  • Lluís Raich
  • Jaakko Akola
  • Carme Rovira

Research units

  • University of Barcelona
  • Tampere University of Technology
  • Norwegian University of Science and Technology


The labeling of proteins with heavy atom clusters is of paramount importance in biomedical research, but its detailed molecular mechanism remains unknown. Here we uncover it for the particular case of the anti-influenza N9 neuraminidase NC10 antibody against a glutathione-coated gold cluster by means of ab initio QM/MM calculations. We show that the labeling reaction follows an associative double SN2-like reaction mechanism, involving a proton transfer, with low activation barriers only if one of the two distinct peptide/peptidic ligands (the one that occupies the side position) is substituted. Positively charged residues in the vicinity of the incoming thiol result in strong interactions between the antibody and the AuMPC, favoring the ligand exchange reaction for suitable protein mutants. These results pave the way for future investigations aimed at engineering biomolecules to increase their reactivity towards a desired gold atom cluster.


Original languageEnglish
Pages (from-to)3121-3127
Number of pages7
Issue number9
Publication statusPublished - 7 Mar 2017
MoE publication typeA1 Journal article-refereed

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