A theoretical study of aqueous solvation of K comparing ab initio, polarizable, and fixed-charge models.

@article{Whitfield2007ATS,
  title={A theoretical study of aqueous solvation of K comparing ab initio, polarizable, and fixed-charge models.},
  author={T. W. Whitfield and Sameer Varma and Edward Harder and Guillaume Lamoureux and Susan L B Rempe and Beno{\^i}t Roux},
  journal={Journal of chemical theory and computation},
  year={2007},
  volume={3 6},
  pages={2068-2082}
}
The hydration of K(+) is studied using a hierarchy of theoretical approaches, including ab initio Born-Oppenheimer molecular dynamics and Car-Parrinello molecular dynamics, a polarizable force field model based on classical Drude oscillators, and a nonpolarizable fixed-charge potential based on the TIP3P water model. While models based more directly on quantum mechanics offer the possibility to account for complex electronic effects, polarizable and fixed-charges force fields allow for… CONTINUE READING

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