Cutting-edge quantum technologies to explore and manipulate single biomolecules
Our focus on biomolecules at the intersection of quantum and classical realms aims to tackle pivotal technological and theoretical challenges. We harness cutting-edge quantum technologies to explore and manipulate single biomolecules, revealing how quantum effects can influence biological outcomes.
Single Molecule Detection and Manipulation
We are redefining the frontiers of observing and controlling the structure and dynamics of biological assemblies at the single-molecule level. Our goal is to simultaneously probe the 3D structure, track atomic motions, and manipulate the dynamics of peptides and proteins. By integrating advanced technologies—quantum defects in nano-diamonds, upconversion nanoemitters, and far-sub-wavelength optical cavities—we will achieve unprecedented sensitivity and speed.
Quantum defects in nano-diamonds enable us to detect magnetic field-dependent signals from single molecules, while upconversion nanoemitters help isolate specific signals from background noise. Far-sub-wavelength optical cavities enhance resonance signals and facilitate energy manipulation in collective vibrational modes. Our initial efforts focus on optimizing these technologies to deepen our understanding of protein structure and dynamics, ultimately progressing toward complex systems like catalysis.
Theory, Simulation, and Quantum Computation
Alongside our technological advancements, we are committed to enhancing our theoretical framework. Our research seeks to accurately simulate biological systems at the atomic level, particularly focusing on when quantum coherence can be sustained under physiological conditions. Understanding these principles is vital for realizing the full potential of our quantum technologies.
Our long-term vision includes controlling enzyme catalysis and addressing grand challenges in hydrogen and ammonia production. By improving the representation of quantum effects in simulations—particularly entanglement and superposition—we can move beyond current limitations that restrict studies to small models. Quantum computing holds the promise of accurately simulating complex molecular processes, enabling us to explore how biological systems have evolved to leverage quantum effects.
We are collaborating with partners like IBM and Psi-Quantum to develop innovative algorithms that will push the boundaries of classical computation. Together, we aim to harness these advances to tackle the grand challenges at the forefront of our research.
Our Impact
Cracking a Cancer Code: How Simulations Are Guiding Smarter Drug Design
Some of the most important breakthroughs in medicine happen at the tiniest scales, like inside our cells, where proteins quietly control life and disease. One such protein, NHE1, plays a key role in helping cancer cells survive in harsh environments.
In a study published in The Journal of Physical Chemistry B, Centre researchers from the University of Wollongong use powerful molecular simulations to reveal detailed insights into how this protein interacts with potential drug molecules. Their findings offer a detailed map of how to block NHE1’s activity, paving the way for more targeted and effective cancer treatments.
This work reflects QUBIC’s mission to understand life at the molecular level using advanced computational tools. While this study uses classical simulations, it lays the foundation for future quantum-enhanced approaches that could model even more complex biological systems with greater precision. By showing how drug molecules can latch onto NHE1 and shut it down, the research provides a critical piece of the puzzle in designing next-generation therapies, not just for cancer, but also for heart disease and other conditions where this protein plays a role.
By unlocking molecular-level insights through advanced simulation, this work lays the foundation for a new era of precision medicine.
Published paper: Ion Transport and Inhibitor Binding by Human NHE1: Insights from Molecular Dynamics Simulations and Free Energy Calculations (2024)
Contact us
If you would like to work or study with us within this research theme, email our Molecules Theme Lead, Dr Martin Stroet.