Small molecule sequestration of amyloid-β as a drug discovery strategy for Alzheimer's disease
DOI10.5281/zenodo.3865919Zenodo3865919MaRDI QIDQ6697238
Dataset published at Zenodo repository.
Roberta Pierattelli, Benedetta Mannini, Thomas Löhr, Michele Perni, Michele Vendruscolo, Christopher M. Dobson, Alfonso de Simone, Gabriella Heller, Thomas C. T. Michaels, Carlo Camilloni, Francesco Simone Ruggeri, Francesco A. Aprile, Massimiliano Bonomi, Isabella C. Felli, Tuomas P. J. Knowles, Ryan Limbocker
Publication date: 8 August 2019
Copyright license: Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International
These data describe thebound and unbound ensembles of a disordered peptide (amyloid beta) in the presence and absence of a small, drug-like molecule. The data were produced by metadynamic metainference simulations restrained with NMR chemical shift data. We used PLUMED version 2.6.0 and GROMACS 2018.3. All the data and PLUMED input files required to reproduce the metadynamic metainference results are available on PLUMED-NEST (www.plumed-nest.org), the public repository of the PLUMED consortium, as plumID:20.014. A Jupyter Notebook describing the analysis of these results is available from GitHub at https://github.com/vendruscolo-lab/amyloid-beta_small_mol/ in Metadynamic_metainference/Analysis. These data support the findings of the manuscript entitled Small molecule sequestration of amyloid- as a drug discovery strategy for Alzheimers disease by Heller et al. DOI:10.1101/729392
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