Like-charge guanidinium pairing from molecular dynamics and ab initio calculations.

@article{Vazdar2011LikechargeGP,
  title={Like-charge guanidinium pairing from molecular dynamics and ab initio calculations.},
  author={Mario Vazdar and Jiř{\'i} Vymětal and Jan Heyda and Jiř{\'i} Vondr{\'a}{\vs}ek and Pavel Jungwirth},
  journal={The journal of physical chemistry. A},
  year={2011},
  volume={115 41},
  pages={11193-201}
}
Pairing of guanidinium moieties in water is explored by molecular dynamics simulations of short arginine-rich peptides and ab initio calculations of a pair of guanidinium ions in water clusters of increasing size. Molecular dynamics simulations show that, in an aqueous environment, the diarginine guanidinium like-charged ion pairing is sterically hindered… CONTINUE READING