Attractive interactions between side chains of histidine-histidine and histidine-arginine-based cationic dipeptides in water.

@article{Heyda2010AttractiveIB,
  title={Attractive interactions between side chains of histidine-histidine and histidine-arginine-based cationic dipeptides in water.},
  author={Jan Heyda and Philip E. Mason and Pavel Jungwirth},
  journal={The journal of physical chemistry. B},
  year={2010},
  volume={114 26},
  pages={8744-9}
}
Molecular dynamics simulations of histidine-based dipeptides in water show that a protonated histidine side chain group has a propensity for forming like-charged contact pairs with another protonated histidine or with arginine. This effect is of similar strength to that in previously observed arginine-arginine pairing. Even stronger contact pairs are formed in singly protonated or deprotonated dihistidine, where stacking of aromatic rings is not weakened by Coulomb repulsion between the side… CONTINUE READING

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