RESUMO
Understanding what and how physico-chemical factors of a ligand configure conditions for ligand-receptor binding is a key to accurate assessment of toxic potencies of environmental pollutants. We investigated influences of the dipole-driven orientation and resulting directional configuration of ligands on receptor binding activities. Using physico-chemical properties calculated by ab initio density functional theory, directional reactivity factors (DRF) were devised as main indicators of toxic potencies, linking molecular ligand-receptor binding to in vitro responses. The directional reactive model was applied to predict variation of aryl hydrocarbon receptor-mediated toxic potencies among homologues of chrysene with structural modifications such as the numbers of constituent benzene rings, methylation and hydroxylation. Results of predictive models were consistent with empirical potencies determined by use of the H4IIE-luc transactivation bioassay. The experiment-free approach based on first principles provides an analytical framework for estimating molecular bioactivity in silico and complements conventional empirical approaches to studying molecular initiating events in adverse outcome pathways.
RESUMO
The ability to selectively scatter green light is essential for an RGB transparent projection display, and this can be achieved by a silver-core, titania-shell nanostructure (Ag@TiO2), based on the metallic nanoparticle's localized surface plasmon resonance. The ability to selectively scatter green light is shown in a theoretical design, in which structural optimization is included, and is then experimentally verified by characterization of a transparent film produced by dispersing such nanoparticles in a polymer matrix. A visual assessesment indicates that a high-quality green image can be clearly displayed on the transparent film. For completeness, a theoretical design for selective scattering of red light based on Ag@TiO2 is also shown.