Dataset · Hugging Face

niklastr/microsolvated_peptides

Name: microsolvated_peptides
Creator: niklastr
License: cc-by-4.0
Keywords: language:en, license:cc-by-4.0, doi:10.57967/hf/9698, region:us, molecular-dynamics, molecular-simulation, peptides, microsolvation, chemistry, generative-modeling

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.

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Author / organization	niklastr
License (as declared)	cc-by-4.0
Downloads	2K (as reported by Hugging Face)
Likes	4
Created	7 July 2026
Last updated at source	23 July 2026

molecular-dynamicsmolecular-simulationpeptidesmicrosolvationchemistrygenerative-modeling

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