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DEEDS Datasets

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Dataset of the month

Quantum Post- Lock and Key Descriptor Dataset

This dataset preserves and shares data, computing results and scientific workflows for quantum chemistry research that examines vibrational theory of receptor protein activation. Cases are designated by receptor class and activity type. Twelve chemicals are investigated, among them Olanzapine, Norepinephrine, and Isoprenaline. Researchers executed Gaussian tools and their own post-processors from the DEEDS dashboard. Explore this dataset to study and compare input and output (vibrational, thermochemical & charge data, depolarization plots). Data are fully annotated and FAIR compliant.
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