Welcome to Quantome

Quantome is a web-based platform demonstrating how quantum algorithms can analyze the complex energy landscapes of protein surfaces to identify potential binding sites.

Protein surfaces are intricate potential energy landscapes where stable binding pockets represent thermodynamic minima. In this project, we model these surfaces and use the Variational Quantum Eigensolver (VQE)—a leading algorithm for near-term quantum computers—to simulate how a charged probe particle explores this landscape. The result is a quantum probability distribution, highlighting the most likely locations for the probe to bind.

This platform offers two modes to explore this hybrid quantum-classical approach:

• Design Your Own Grid: Construct an artificial protein surface from a 2D grid of amino acids. This mode allows you to build intuition by observing how the VQE finds energy minima on simplified, custom-designed landscapes.

• Explore EF-Hand Landscapes: Analyze a curated collection of real EF-hand calcium-binding proteins. For each structure, you can view the pre-computed potential energy maps and the final quantum probability distribution, seeing how the VQE's solution corresponds to the known ion binding site.

Figure 1: A schematic of the Quantome framework, detailing the process from defining a potential energy surface to a quantum-based analysis.