Coarse-grained MD simulation data of Tau321-391 and Tau326-391 using SIRAH 2.0 force field

Zenodo (CERN European Organization for Nuclear Research) 2026 Dataset Open access

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Authors: Stefana Njemoga
DOI: 10.5281/zenodo.18157195
Cited by: 0

Abstract

The dataset contains the MD simulation data associated with the article: "Gradual N-terminal truncation of tau dGAE (297-391) reveals the importance of 321-325 sequence for early steps of fibril formation" (not published yet) Trajectories were produced using SIRAH 2.0 force field with reparametrization of water-protein interactions according to Martins et al. (https://doi.org/10.1021/acs.jcim.4c00965). Initial conformers were generated by AlphaFold 2.

Fields of Study & Subjects

Alzheimer's disease research and treatments Protein Structure and Dynamics Computational Drug Discovery Methods

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
5 January 2026
Language
EN
Document type
Dataset