An automated post-processing framework recasts machine-derived collective variables from enhanced sampling into simple domain-domain distances that reproduce known protein conformational states.
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A modified low-frequency vibration analysis yields collective variables that accelerate sampling of protein conformational transitions and free energy surfaces in simulations.
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From Enhanced Sampling to Human-Readable Representations of Protein Dynamics
An automated post-processing framework recasts machine-derived collective variables from enhanced sampling into simple domain-domain distances that reproduce known protein conformational states.
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Fast Sampling of Protein Conformational Dynamics
A modified low-frequency vibration analysis yields collective variables that accelerate sampling of protein conformational transitions and free energy surfaces in simulations.