Fast Proton Titration Scheme for Multiscale Modeling of Protein Solutions.

@article{Teixeira2010FastPT,
  title={Fast Proton Titration Scheme for Multiscale Modeling of Protein Solutions.},
  author={Andre Azevedo Reis Teixeira and Mikael Lund and Fernando Lu{\'i}s Barroso da Silva},
  journal={Journal of chemical theory and computation},
  year={2010},
  volume={6 10},
  pages={3259-66}
}
Proton exchange between titratable amino acid residues and the surrounding solution gives rise to exciting electric processes in proteins. We present a proton titration scheme for studying acid-base equilibria in Metropolis Monte Carlo simulations where salt is treated at the Debye-Hückel level. The method, rooted in the Kirkwood model of impenetrable spheres, is applied on the three milk proteins α-lactalbumin, β-lactoglobulin, and lactoferrin, for which we investigate the net-charge… CONTINUE READING