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G. Makhatadze

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Open access Jul 2026

The accuracy of electrostatic interactions captured by AI protein structure prediction models.

While AI-based tools perform exceptionally on natural sequences, they do not reliably encode the physico-chemical principles governing ionizable residue placement, and it is proposed to include brief molecular dynamics simulations as a vital validation step for AI-generated structures.

G. Makhatadze · 0 citations

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