Charge Calculations
Charge Calculations

Charge calculations

The partial charges of water are a function of the environment. Using HTuO’s Force Field, we can correctly calculate the changes in charge on interacting water molecules. This is despite HTuO’s Parameterization for Oxygen leaving water dimers out of the training set.

Charge Calculations

HTuO’s Force Field is capable of simulating dissociation -
a common chemical occurrence in natural systems.

HTuO simulations include proton transfers

In our training set, we see proton transfers between different functional groups, mimicking the interactions that would naturally occur.

In the example presented above, we identified transfer events which predict protons being passed between an Imidazole (pka ~7.0) and a carboxylate group (pka ~5)

HTuO’s Atomic Model goes further

Our platform correctly maintains the structure of ice, without explicit parameterization for water molecules.

The training set for our force field parameterization includes alcohols and cyclic structures that contain oxygen, but not water itself. Our platform was able to correctly maintain the structure of Ice in both Molecular Dynamics simulations and using energy minimization algorithms.

Comparing Our Accuracy

Using AMBER’s own test for testing force fields, our tools are able to better predict the configurations of molecules in a head-to-head test. It improves the accuracy for the location of atoms, bond lengths and angles between atoms. AMBER cannot predict charge.

Core applications

The primary objective of our technology is to faithfully model the behaviour of drug-target interactions and more accurately predict binding energies, thus allowing better optimization of hit and candidate drug molecules. We have identified pharmaceutical, agricultural chemistry, and AI-based drug discovery companies as our target customers.

Icon Discovery
Lead Optimization

Our initial focus is on the drug optimization component of drug discovery, where improved insight can accelerate the process of converting a hit to a lead compound.

Icon Bond
Undruggable Targets

In the longer term, the power of our technology will allow us to generate in-house lead compounds that address unmet needs by focusing on undruggable proteins.

Have more questions about HTuO Biosciences?

Explore our FAQ