Quantum mechanics, or quantum physics, describes nature at the fundamental level of atomic nuclei and electrons. Quantum mechanics is the most accurate way to simulate the behavior of molecules and interactions between molecules and allows us to predict with remarkable accuracy the complex biomolecular interactions critical to biological systems. We deploy quantum physics methods to tackle the challenges in protein targets previously thought to be “undruggable,” yielding the most accurate predictions and facilitate our mission to deliver new safe and effective medicines to patients.
Building on Ground Truth
By building on the foundation of quantum mechanics, we are secure in knowing we’re operating based on ground truth for how the universe works. This approach allows Silicon Therapeutics to move beyond static representations, which are limited to a trial-and-error understanding of energy at absolute zero. At 37C, the temperature of human biology, atomic and sub-atomic interactions are driven by a balance of entropy and enthalpy, captured by a term known as Gibbs free energy.
In this complex world of human biology, Gibbs free energy is the ultimate arbiter of conformational states and defines the landscape that makes biology possible. By investigating the role of Gibbs free energy through the lens of quantum mechanics and statistical thermodynamics, scientists at Silicon Therapeutics can assess the full role of protein dynamics and all the associated biomolecules such as waters, cofactors, and metals.
Understanding How the World Works
The complexity of protein-sized molecules prevents full quantum mechanical simulations from being run directly on biologically relevant system. As such, we have taken an industry-leading approach where we apply the appropriate level of theory that strikes a balance between throughput and accuracy. We employ:
- Quantum physics to understand the properties of potential drug molecules.
- Molecular dynamics and statistical thermodynamics to predict how potential drug molecules bind to and modulate therapeutic protein targets.
- High-performance computing and software engineering to make accurate predictions at scale.
These result in a clearer understanding of the biological system and the relationship to disease at an atomic level.
Better Medicines through Physics
With the advancement of high-performance computers, we are able to run molecular simulations at scale for drug development. Our GPU-accelerated approach allows hundreds of highly accurate molecular dynamics simulations at rapid speed.
This new paradigm of drug design is founded on quantum physics, but it’s not physics in a vacuum. It’s the power generated by our integration of physics-based simulations, in-house experimental efforts in chemistry and biology and our high-performance computing environment that propels our advances toward better medicines through physics.