Diffusion of water and sodium counter-ions in nanopores of a β-lactoglobulin crystal: a molecular dynamics study

@article{Malek2005DiffusionOW,
  title={Diffusion of water and sodium counter-ions in nanopores of a $\beta$-lactoglobulin crystal: a molecular dynamics study},
  author={Kourosh Malek and Theo Odijk and Marc‐Olivier Coppens},
  journal={Nanotechnology},
  year={2005},
  volume={16},
  pages={S522 - S530},
  url={https://api.semanticscholar.org/CorpusID:19982999}
}
The dynamics of water and sodium counter-ions in a C222(1) orthorhombic β-lactoglobulin crystal is investigated by means of 5 ns molecular dynamics simulations and may elucidate water-protein and ion-protein interactions in protein crystals.
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Comment on ‘Diffusion of water and sodium counter-ions in nanopores of a β-lactoglobulin crystal: a molecular dynamics study’

The results of Malek et al's study of the diffusion of water and sodium counter-ions in a β-lactoglobulin crystal from a 5 ns molecular dynamics simulation were incorrect and misleading.

Reply to Comment on ‘Diffusion of water and sodium counter-ions in nanopores of β-lactoglobulin crystal: a molecular simulation study’

The analysis in Hu and Jiang's Comment to this paper cannot reveal long-time diffusion, and incorrectly led the authors to conclude that the diffusion in beta-lactoglobuline is anomalous, and the calculation of the water density profile is commented upon.

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