Investigation of flap flexibility of β-secretase using molecular dynamic simulations.

@article{Kumalo2016InvestigationOF,
  title={Investigation of flap flexibility of β-secretase using molecular dynamic simulations.},
  author={Hezekiel Mathambo Kumalo and Soumendranath Bhakat and Mahmoud E. S. Soliman},
  journal={Journal of biomolecular structure & dynamics},
  year={2016},
  volume={34 5},
  pages={1008-19}
}
Flap motif and its dynamics were extensively reported in aspartate proteases, e.g. HIV proteases and plasmepsins. Herein, we report the first account of flap dynamics amongst different conformations of β-secretase using molecular dynamics simulation. Various parameters were proposed and a selected few were picked which could appropriately describe the flap motion. Three systems were studied, namely Free (BACEFree) and two ligand-bound conformations, which belonged to space groups P6122… CONTINUE READING