Accelerated simulation method for charge regulation effects.

  title={Accelerated simulation method for charge regulation effects.},
  author={Tine Curk and Jiaxing Yuan and Erik Luijten},
  journal={The Journal of chemical physics},
  volume={156 4},
The net charge of solvated entities, ranging from polyelectrolytes and biomolecules to charged nanoparticles and membranes, depends on the local dissociation equilibrium of individual ionizable groups. Incorporation of this phenomenon, charge regulation (CR), in theoretical and computational models requires dynamic, configuration-dependent recalculation of surface charges and is therefore typically approximated by assuming constant net charge on particles. Various computational methods exist… 
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