HTuo Molecule

Unique Features of AtomForge’s Force Field

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Calculating the dynamic charge distribution between atoms, representing polarization, in real-time with minimal computational power.

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Breakable Bonds

A “bond order” mechanism that allows for forming and breaking bonds between a hydrogen and non-hydrogen atom, enabling simulations of protonation/deprotonation processes in an aqueous solution.

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Realistic Simulations

Often ignored in traditional force fields, AtomForge includes proton transfer behaviour to enable more realistic simulations of biochemical processes.

To learn more about the properties of AtomForge’s force field, and how it compares to conventional force fields, download our ACS 2023 scientific poster now.

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A ML-Driven Approach to Parameterization

By utilizing a machine learning and reinforcement learning-like approach to parameterize AtomForge, we can surpass conventional force fields and achieve quantum mechanics-accuracy level results.
AtomForge is currently parameterized to simulate systems consisting of five elements — using only 11 atom types.

Performance of the AtomForge Force Field

We have now reached the minimum viable product milestone where AtomForge is comparable, and in some cases outperforms, conventional force fields GAFF (AMBER) and MMFF94. The capabilities of AtomForge will enable HTuO to shorten the lead optimization process, reduce downstream wet lab work, and eventually develop innovative drugs designed around proton transfers and charge fluctuations.

Contact us at to request our latest white paper on the performance of AtomForge.

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