Continuous Constant pH Molecular Dynamics in Explicit Solvent with pH-Based Replica Exchange.

@article{Wallace2011ContinuousCP,
  title={Continuous Constant pH Molecular Dynamics in Explicit Solvent with pH-Based Replica Exchange.},
  author={Jason A. Wallace and Jana K. Shen},
  journal={Journal of chemical theory and computation},
  year={2011},
  volume={7 8},
  pages={2617-29}
}
A computational tool that offers accurate pKa values and atomically detailed knowledge of protonation-coupled conformational dynamics is valuable for elucidating mechanisms of energy transduction processes in biology, such as enzyme catalysis and electron transfer as well as proton and drug transport. Toward this goal we present a new technique of embedding continuous constant pH molecular dynamics within an explicit-solvent representation. In this technique we make use of the efficiency of the… CONTINUE READING

Citations

Publications citing this paper.
Showing 1-10 of 20 extracted citations

References

Publications referenced by this paper.

Modeling protonation equilibria in biological macromolecules

  • J. Khandogin
  • Multi - scale quantum models for biocatalysis

Similar Papers

Loading similar papers…