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niklastr/
microsolvated_peptides

Name: microsolvated_peptides
Creator: niklastr
License: https://spdx.org/licenses/CC-BY-4.0.html

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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.