Grid inhomogeneous solvation theory: hydration structure and thermodynamics of the miniature receptor cucurbit[7]uril.

@article{Nguyen2012GridIS,
  title={Grid inhomogeneous solvation theory: hydration structure and thermodynamics of the miniature receptor cucurbit[7]uril.},
  author={Crystal Nguyen and Tom Kurtzman Young and Michael K. Gilson},
  journal={The Journal of chemical physics},
  year={2012},
  volume={137 4},
  pages={044101}
}
The displacement of perturbed water upon binding is believed to play a critical role in the thermodynamics of biomolecular recognition, but it is nontrivial to unambiguously define and answer questions about this process. We address this issue by introducing grid inhomogeneous solvation theory (GIST), which discretizes the equations of inhomogeneous solvation theory (IST) onto a three-dimensional grid situated in the region of interest around a solute molecule or complex. Snapshots from… CONTINUE READING
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