Reconstructing potential energy functions from simulated force-induced unbinding processes.

@article{Balsera1997ReconstructingPE,
  title={Reconstructing potential energy functions from simulated force-induced unbinding processes.},
  author={M Balsera and Sergey Stepaniants and Sergei Izrailev and Y. Oono and Klaus Schulten},
  journal={Biophysical journal},
  year={1997},
  volume={73 3},
  pages={1281-7}
}
One-dimensional stochastic models demonstrate that molecular dynamics simulations of a few nanoseconds can be used to reconstruct the essential features of the binding potential of macromolecules. This can be accomplished by inducing the unbinding with the help of external forces applied to the molecules, and discounting the irreversible work performed on the system by these forces. The fluctuation-dissipation theorem sets a fundamental limit on the precision with which the binding potential… CONTINUE READING

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