Flap opening dynamics in HIV-1 protease explored with a coarse-grained model.

@article{Tozzini2007FlapOD,
  title={Flap opening dynamics in HIV-1 protease explored with a coarse-grained model.},
  author={Valentina Tozzini and Joanna Trylska and Chia-en A. Chang and James Andrew McCammon},
  journal={Journal of structural biology},
  year={2007},
  volume={157 3},
  pages={606-15}
}
We present a one-bead coarse-grained model that enables dynamical simulations of proteins on the time scale of tens of microseconds. The parameterization of the force field includes accurate conformational terms that allow for fast and reliable exploration of the configurational space. The model is applied to the dynamics of flap opening in HIV-1 protease. The experimental structure of the recently crystallized semi-open conformation of HIV-1 protease is well reproduced in the simulation, which… CONTINUE READING

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