• Physics, Medicine
  • Published in
    Journal of chemical theory…
    2014
  • DOI:10.1021/ct500681m

Optical Signature of Formation of Protein Corona in the Firefly Luciferase-CdSe Quantum Dot Complex.

@article{Elward2014OpticalSO,
  title={Optical Signature of Formation of Protein Corona in the Firefly Luciferase-CdSe Quantum Dot Complex.},
  author={Jennifer M. Elward and Flaviyan Jerome Irudayanathan and Shikha Nangia and Arindam Chakraborty},
  journal={Journal of chemical theory and computation},
  year={2014},
  volume={10 12},
  pages={
          5224-8
        }
}
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… CONTINUE READING

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