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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Coarse-graining all-atom MD trajectories enables efficient FRESEAN mode analysis to extract anharmonic low-frequency protein vibrations at minimal computational cost.
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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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High-Throughput Computation of Anharmonic Low-Frequency Protein Vibrations
Coarse-graining all-atom MD trajectories enables efficient FRESEAN mode analysis to extract anharmonic low-frequency protein vibrations at minimal computational cost.