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Biomolecular emulator (bioemu for short) is a model that samples from the approximated equilibrium distribution of structures for a protein monomer, given its amino acid sequence. For more details, please read the bioemu preprint. Researchers at microsoft research led by frank noé have developed a biomolecular emulator called bioemu that samples the approximate equilibrium distribution of protein conformations.

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Biomolecular emulator (bioemu) is a deep learning model that, given a protein sequence, can sample thousands of statistically independent structures from the protein structure ensemble per hour on a single graphics processing unit. This notebook uses bioemu with colabfold to generate the msa and identify cluster conformations using foldseek This deep learning model can generate thousands of protein structures per hour, unlocking new possibilities for protein scientists and drug discovery and research.

As a step toward solving this throughput challenge, we developed a biomolecular emulator (bioemu) that samples the approximate equilibrium distribution of structures of single protein chains.