Using NMR chemical shifts as structural restraints in molecular dynamics simulations of proteins.

@article{Robustelli2010UsingNC,
  title={Using NMR chemical shifts as structural restraints in molecular dynamics simulations of proteins.},
  author={Paul Robustelli and Kai Kohlhoff and Andrea Cavalli and Michele Vendruscolo},
  journal={Structure},
  year={2010},
  volume={18 8},
  pages={923-33}
}
We introduce a procedure to determine the structures of proteins by incorporating NMR chemical shifts as structural restraints in molecular dynamics simulations. In this approach, the chemical shifts are expressed as differentiable functions of the atomic coordinates and used to compute forces to generate trajectories that lead to the reduction of the differences between experimental and calculated chemical shifts. We show that this strategy enables the folding of a set of proteins with… CONTINUE READING