Acid and thermal denaturation of barnase investigated by molecular dynamics simulations.

@article{Caflisch1995AcidAT,
  title={Acid and thermal denaturation of barnase investigated by molecular dynamics simulations.},
  author={Amedeo Caflisch and Martin Karplus},
  journal={Journal of molecular biology},
  year={1995},
  volume={252 5},
  pages={672-708}
}
The transition in barnase from the native state to a partially unfolded conformation has been studied by molecular dynamics simulations with explicit water molecules at 360 K and low pH(450 ps), and at 600 K and neutral pH (three simulations of 120, 250 and 200 ps each). The use of several simulations provides evidence that the results are not sensitive to… CONTINUE READING