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Data Party THU
Data Party THU
Apr 12, 2026 · Artificial Intelligence

Physics‑Informed GP Model Enables Near‑Infinite Stability in Hot Molecular Dynamics

Researchers from the University of Manchester introduced a physics‑informed Gaussian Process atomic energy model that, unlike traditional machine‑learning potentials, remains stable in molecular dynamics simulations up to 1000 K for tens of nanoseconds, demonstrating robust force predictions and reliable long‑time behavior across diverse molecules.

Gaussian ProcessMachine Learning Potentialscomputational chemistry
0 likes · 7 min read
Physics‑Informed GP Model Enables Near‑Infinite Stability in Hot Molecular Dynamics
Data Party THU
Data Party THU
Sep 29, 2025 · Artificial Intelligence

How AI Reveals the Rapid Activation of Catch‑Bonds Under Mechanical Force

Researchers from Colorado State and Auburn University used AI‑enhanced molecular dynamics and machine‑learning models to uncover that catch‑bonds in the XDoc:CohE complex activate almost instantly under force, revealing detailed mechanical stability and predictive signatures despite low residue correlation.

AIcatch bondsmolecular dynamics
0 likes · 6 min read
How AI Reveals the Rapid Activation of Catch‑Bonds Under Mechanical Force
Data Party THU
Data Party THU
Aug 17, 2025 · Artificial Intelligence

How BioEmu Generates Protein Conformational Ensembles Faster Than MD

Microsoft Research’s AI for Science team released the open‑source BioEmu model, a generative diffusion architecture that leverages AlphaFold’s Evoformer and extensive MD and stability data to efficiently sample protein conformational ensembles, achieving near‑MD accuracy in free‑energy and mutation stability predictions while dramatically reducing computational cost.

AlphaFoldGenerative AIbioinformatics
0 likes · 6 min read
How BioEmu Generates Protein Conformational Ensembles Faster Than MD