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niklastr/
solvated_peptides

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

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Neutral Peptide Ensembles

Molecular-dynamics ensembles combining matched neutral peptide samples from vacuum REMD, ManyPeptidesMD OBC1 implicit-solvent trajectories, and neutral microsolvated peptide frames. The vacuum and microsolvated ensembles are initialized from ManyPeptidesMD conformers.

	Overview

Path Model Use

webdatasets/v1/joint_neutral/base_temperature/ Amber14 vacuum, Amber14/OBC1, and Amber14/TIP3P microsolvated clusters 300 K training… See the full description on the dataset page: https://huggingface.co/datasets/niklastr/solvated_peptides.