"Supporting Data for 'Computational Insights into Nanoscale Modulation of TSH Receptor Interactions with Endocrine Disruptors (BDE-PFOS): Synergistic Effects of Carbon Nanotubes and Biocompatible Polymers'

In this work, we investigate the molecular mechanisms by which two significant environmental pollutants BDE and PFOS interact with the thyroid-stimulating hormone receptor (TSHR), and how nanostructures such as carboxyl-functionalized single-walled carbon nanotubes (SWCNT-COOH) and polyvinyl alcohol (PVA) biopolymers modulate these interactions. Using extensive molecular dynamics simulations and MM-PBSA calculations, we provide computational insights into pollutant induced endocrine disruption and the protective or synergistic roles of nanoscale materials.

Our findings offer novel perspectives on the design of nanostructures and biopolymers based strategies for mitigating the bioactivity of endocrine disrupting compounds at the molecular level, which may be of broad interest to researchers in the fields of computational biology, nanobiotechnology, and environmental toxicology.