Advanced SAXS-MD framework reveals RNA nanoparticle dynamics in solution

Researchers from the University of North Carolina Charlotte and the U.S. Department of Energy’s Brookhaven National Laboratory have developed an innovative computational framework for modeling multifunctional RNA nucleic acid nanoparticles. By integrating small and wide-angle x-ray scattering data with data-driven molecular dynamics simulations, the researchers developed a methodology for studying multistranded RNA nucleic acid nanoparticles in their solution-state environments. Small-angle x-ray scattering–Molecular Dynamics (SAXS–MD) guides simulations toward biologically meaningful conformations, addressing the limitations of traditional unconstrained molecular dynamics simulations.