Scalable Contact-Gated Stochastic Operators and Universal Reduction Laws for Macromolecular Protein Dynamics, Allostery, and Kinetics

Contact-gated GENERIC-regularized stochastic operators on the backbone torus T^d scale across 13 explicit-solvent proteins, with participation ratio PR(d)=1.061·d^0.494 and sparse contact gating enabling O(d^0.92) time scaling.

• Why it matters: Atomistic MD reduced models that remain thermodynamically reversible and scalable across protein sizes are still hard to construct, especially for long-range allostery and kinetics.
• What they did: The authors built contact-gated stochastic operators from 890,000 SHA-256-verified frames (0.89 μs total) across 15 systems, then used sparse 3D tertiary contact gating and a directed acyclic contact-graph Cholesky estimator.
• The result: In 13 proteins, the approach yields regime-dependent accuracy (lowest Frobenius error 0.288; exact 0.000 spurious entropy) and supports zero-shot operator transfer from PDB coordinates (e.g., r_s=+0.706, R^2=+0.359).

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