Optical signature of formation of protein corona in the firefly luciferase-CdSe quantum dot complex

Jennifer M. Elward, Flaviyan Jerome Irudayanathan, Shikha Nangia, Arindam Chakraborty

Research output: Contribution to journalArticle

10 Scopus citations


Theoretical investigation of protein corona is challenging because of the size of the protein-dot complex. In this work, we have addressed this computational bottleneck by combining pseudopotential + explicitly correlated Hartree-Fock QM calculations with molecular mechanics, molecular dynamics, and Monte Carlo techniques. The optical gap of a 5 nm CdSe quantum dot (Cd1159Se1183) was computed by sequential addition of luciferase (Lu), and a red shift of 8 nm in the λmax of protein corona (CdSe-Lu7) was observed. (Figure presented).

Original languageEnglish (US)
Pages (from-to)5224-5228
Number of pages5
JournalJournal of Chemical Theory and Computation
Issue number12
StatePublished - Dec 9 2014


ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computer Science Applications

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