title: Optical Signature of Formation of Protein Corona in the Firefly Luciferase-CdSe Quantum Dot Complex.
abstract: 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.
authors.affiliation: Army Research Laboratory , Aberdeen Proving Ground, Aberdeen, Maryland 21005, United States.
authors.forename: Jennifer M
authors.initials: JM
authors.lastname: Elward
authors.forename: Flaviyan Jerome
authors.initials: FJ
authors.lastname: Irudayanathan
authors.forename: Shikha
authors.initials: S
authors.lastname: Nangia
authors.forename: Arindam
authors.initials: A
authors.lastname: Chakraborty