Kinematic Flexibility Analysis: Hydrogen Bonding Patterns Impart a Spatial Hierarchy of Protein Motion
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Dataset:6708281
DOI10.5281/zenodo.1315004Zenodo1315004MaRDI QIDQ6708281FDOQ6708281
Dataset published at Zenodo repository.
Dominik Budday, H. van den Bedem, Sigrid Leyendecker
Publication date: 18 July 2018
Copyright license: Creative Commons Attribution 4.0 International
KGS conformational ensembles of100 substates from sampling ADKstarting from the open conformation (PDB ID 4ake). Hydrogen bonds were included at thresholds of -1, -2, and -4 kcal/mol. Hydrogen bond network constraint relaxation was set to 1e-10 (nullspace floppy modes) and 1e-2 (kinematic flexibility modes)
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