Transforming macromolecular structures into simulations of self-assembly with ioNERDSS
Yue Moon Ying, Mankun Sang, Gabriel Au, Smriti Chhibber, Yufeng Du, Jonathan Fischer, Samuel L. Foley, Si‐Kao Guo, Ian Herzog-Pohl, Zixiu Hugh Liu, Hannah Roscom, Hassan Sohail, Sho S Takeshita, Margaret E. Johnson
The paper introduces ioNERDSS, a Python tool that converts 3D atomic structures into coarse-grained models for simulating macromolecular self-assembly.
bioRxiv · Apr 16, 2026 · PreprintBiophysics