In Silico Biomatter
Our ultimate vision is to introduce a new paradigm for understanding life itself - how it evolves, functions, and reacts across the intricate hierarchy of existence. Powered by AI-integrated multiscale simulation techniques, we develop in silico ecosystems of biological matter - spanning sub-cellular to cellular to tissue-level spatio-temporal processes - and their interactions with novel therapeutics to create a comprehensive framework that reveals the fundamental principles governing cellular behavior, uncovers the mechanisms by which life responds to disruption and disease, and discovers pathways for novel and effective therapeutics.
Capabilities
- High-throughput (HTP) and automated atomistic, coarse-grained, and reactive molecular dynamics (MD) simulation techniques (equilibrium & nonequilibrium)
- Mesoscale particle- and lattice-based simulation techniques, including Brownian Dynamics, Smooth Dissipative Particle Dynamics, and Lattice Boltzmann
- Machine learning and advanced optimisation techniques, including active learning and Bayesian optimisation for intelligent design of experiments (iDOE) - accelerating discoveries
- Phenomena of interest: rheology of complex fluids, fluid physics, transport phenomena in nano and micro scales, self-assembly and multi-component assemblies, gelation, crosslinking, docking, protein folding
- Materials of interest: biopolymers, including linear and star polypeptides, proteins, polysaccharides; synthetic polymers such as methacrylates, polyurethanes and bio-compatible elastomers; sustainable colloids and gels
- Technologies: Single-molecule antimicrobial agents against multi-drug-resistant bacteria, resin-based dental restorative materials, drug delivery systems, hydrogel technologies, micro- and nano-fluidics
Impact
In Silico ecosystems of living matter provide a holistic approach for translating our deeper understanding of living matter into effective treatments with measurable impact, fundamentally changing how we approach therapeutic discovery and development.
AI-enabled Simulation Platform to Reduce Materials R&D Timeline
2024 School of Electrical, Mechanical, and Infrastructure Engineering’s “Excellence Award for Research Collaboration”
2025 Faculty of Engineering and Information Technology’s award for “Excellence in Industry Research”
More information
Program Leader
Dr Ellie Hajizadeh
Ellie.hajizadeh@unimelb.edu.au
Head of Soft Matter Informatics Research Group
Case Studies
- How to SNAPP a Bacterial Cell
- Mode of action of Lipidated Structurally Nanoengineered Antimicrobial Peptides (L-SNAPPs) unravelled through atomistic MD Simulations
- Our MD simulations display SNAPPs’ non-toxicity towards mammalian cells
- Our reactive MD simulations provide insights into mechanism of resin curing in dental restorative materials