Paper Citing NAMD - Abstract
Elward, Jennifer M.; Irudayanathan, Flaviyan Jerome; Nangia, Shikha; Chakraborty, Arindam
Optical Signature of Formation of Protein Corona in the Firefly Luciferase-CdSe Quantum Dot Complex
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10:5224-5228, DEC 2014
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 HartreeFock 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 lambda(max) of protein corona (CdSeLu7) was observed.
