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

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 λ_max of protein corona (CdSe-Lu7) was observed. (Figure presented).