Python function to calculate flexibility index from MD trajectories to understand structural ensemble description of DNA-binding intrinsically disordered proteins (IDPs), specifically HOX transcription factors.
This is a novel MD-derived metric to infer residue-wise flexibility in disordered regions, addressing the limitations of traditional MD analyses in describing disordered proteins.
Developed as a part of analysis for the following publication
Maiti, S., Acharya, B., Boorla, V. S., Manna, B., Ghosh, A., & De, S. (2019). Dynamic Studies on Intrinsically Disordered Regions of Two Paralogous Transcription Factors Reveal Rigid Segments with Important Biological Functions. Journal of Molecular Biology, 431(7), 1353-1369.
https://doi.org/10.1016/j.jmb.2019.02.021
For more details, see the full article:
https://www.sciencedirect.com/science/article/pii/S0022283619300981