Dataset · Hugging Face

compsciencelab/mdCATH

Name: mdCATH
Creator: compsciencelab
License: cc-by-4.0
Keywords: license:cc-by-4.0, size_categories:10M<n<100M, arxiv:2407.14794, doi:10.57967/hf/5055, region:us, chemistry, biology, molecular dynamics, neural network potential

mdCATH: A Large-Scale MD Dataset for Data-Driven Computational Biophysics This dataset comprises all-atom systems for 5,398 CATH domains, modeled with a state-of-the-art classical force field, and simulated in five replicates each at five temperatures from 320 K to 450 K. Availability torchmd-net dataloader playmolecule scripts to load, convert and rebuild Citing The Dataset Please cite this manuscript for papers that use the mdCATH dataset: Mirarchi, A.… See the full description on the dataset page: https://huggingface.co/datasets/compsciencelab/mdCATH.

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Author / organization	compsciencelab
License (as declared)	cc-by-4.0
Downloads	30.7K (as reported by Hugging Face)
Likes	15
Created	30 May 2024
Last updated at source	30 November 2024

chemistrybiologymolecular dynamicsneural network potential

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