# Integrating SAXS/WAXS with Molecular Dynamics: RNA Nanoparticles as a Case Study at the Life Sciences X-ray Scattering Beamline (LIX), NSLS-II

**Authors:** James Byrnes, Kriti Chopra, Kirill Afonin, Lewis A Rolband, Joanna K Krueger, Hubertus JJ van Dam, Leyla Danai, Damian Beasock

PMC · DOI: 10.1063/4.0000971 · 2025-10-27

## TL;DR

This paper explores how combining X-ray scattering techniques with molecular dynamics simulations helps understand the structure and behavior of RNA nanoparticles.

## Contribution

The study introduces an integrated approach using SAXS/WAXS and MD simulations to analyze RNA nanoparticle flexibility.

## Key findings

- SAXS/WAXS data collection at the LIX beamline reveals structural details of RNA nanoparticles.
- Combining experimental data with MD simulations provides insights into nanoparticle flexibility.
- This approach aids in understanding the immunostimulatory properties of RNA nanoparticles.

## Abstract

RNA nanoparticles (NANPs) hold great potential as therapeutics for gene regulation, but their structural flexibility presents challenges in understanding their immunostimulatory properties. Small-Angle X-ray Scattering (SAXS) combined with Wide-Angle X-ray Scattering (WAXS) provides crucial insight into NANP flexibility, which, when integrated with Molecular Dynamics (MD), helps elucidate the structural basis of this behavior. In this talk, I will discuss the experimental design and SAXS/WAXS data collection of NANPs at the Life Sciences X-ray Scattering beamline (LIX) at NSLS-II.

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Source: https://tomesphere.com/paper/PMC12585440