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 language||English (US)|
|Number of pages||5|
|Journal||Journal of Chemical Theory and Computation|
|State||Published - Dec 9 2014|
ASJC Scopus subject areas
- Computer Science Applications
- Physical and Theoretical Chemistry