Test data for Menger Curvature Package

Test Data Repository for Menger Curvature Package This repository hosts test data used in the unit tests for the Menger curvature repository The data is derived from the Zenodo repository associated with the research article "Impact of multiple phosphorylations on the tau-R2/tubulin interface" by Jules Marien, Chantal Prévost, and Sophie Sacquin-Mora (http://dx.doi.org/10.1021/acs.biochem.5c00109). Data Details Original Simulation Files: PDB file: PDB_protein_ions_trimere_b3_modele16_without_Tau.pdb DCD file: DCD_protein_ions_trimere_b3_modele16_without_Tau.dcd The original data is also hosted on a zenodo repository : https://zenodo.org/records/14888178 Test Data Composition The repository contains a comprehensive set of computational analysis files for tubulin protein chains, specifically focusing on Chain A and the full ABC chain set. The data includes: Curvature and flexibility analysis for: Individual Chains (A, B, C) Multiple spacing configurations (1 through 5) NumPy array files (.npy) containing: Curvature arrays Local curvature measurements Local flexibility measurements Each set of files provides detailed geometric and structural characterizations of the tubulin protein, enabling in-depth computational analysis of protein chain properties across different spatial configurations. Note: To optimize unit testing efficiency and minimize download size, only the last 100 ns of Chain A and Chain ABC molecular dynamics were retained. Reference Impact of Multiple Phosphorylations on the Tau-R2/Tubulin Interface,Biochemistry 2025, 64, 13, 2916–2925 (http://dx.doi.org/10.1021/acs.biochem.5c00109)