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niklastr/microsolvated_peptides

Microsolvated Peptide Ensembles This repository provides explicit-water microsolvated structures for a subset of peptides initialized from ManyPeptidesMD conformers. Overview Path Model Use trajectories/v1/ Amber14 in TIP3P, cropped to the nearest 128 waters Peptide-solvent sampling webdatasets/v1/train_300K/ Streamable samples from the 300 K state Model training webdatasets/v1/train_300-500K/ Streamable samples from all REMD states… See the full description on the dataset page: https://huggingface.co/datasets/niklastr/microsolvated_peptides.

sourceHugging Facecc-by-4.0updated 2mo agoView on Hugging Face

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