Biomolecular Condensates as Emerging Biomaterials: Functional Mechanisms and Advances in Computational and Experimental Approaches
Advanced Materials 37 (2025) · DOI ·
University of Wollongong
Zhu Group
We develop coarse-grained models and computational methods that connect molecular detail to the length and time scales where materials actually behave.
Molecular simulation gives an exact picture of a system one atom at a time — and almost never at the scale a real material lives on. Our group builds the bridge. We derive coarse-grained representations from atomistic data, test how far they can be trusted, and use them to study self-assembly, transport and phase behaviour in soft and hybrid materials.
The work sits between statistical mechanics, applied mathematics and software engineering, and everything we build is released openly.
What we work on
All research areas →Biomolecular condensates
Sequence-resolved simulation of how proteins demix into membraneless compartments, and what tips a liquid droplet towards a solid.
Coarse-grained model development
Deriving coarse-grained interactions bottom-up from atomistic reference data, and mapping the conditions under which they stop being predictive.
Machine learning for molecular models
Learning representations that carry physics rather than hide it, and using learning to find out which parts of a classical force field are actually wrong.
News
All news →Selected publications
Full list →Understanding and fine tuning the propensity of ATP-driven liquid–liquid phase separation with oligolysine
Physical Chemistry Chemical Physics 26, 10568–10578 (2024) · DOI ·
Streamlining and Optimizing Strategies of Electrostatic Parameterization
Journal of Chemical Theory and Computation 19, 6353–6365 (2023) · DOI · Code ·
Molecular partition coefficient from machine learning with polarization and entropy embedded atom-centered symmetry functions
Physical Chemistry Chemical Physics 24, 23082–23088 (2022) · DOI ·
The group
Everyone →
We are recruiting
We have openings for PhD students and postdocs interested in coarse-grained simulation, statistical mechanics and scientific software. Scholarships are available for domestic and international applicants.