How well does Poisson-Boltzmann implicit solvent agree with explicit solvent? A quantitative analysis.

@article{Tan2006HowWD,
  title={How well does Poisson-Boltzmann implicit solvent agree with explicit solvent? A quantitative analysis.},
  author={Chunhu Tan and Lijiang Yang and Ray Luo},
  journal={The journal of physical chemistry. B},
  year={2006},
  volume={110 37},
  pages={18680-7}
}
We have quantitatively studied the performance of a finite-difference Poisson-Boltzmann implicit solvent with respect to the TIP3P explicit solvent in a range of systems of biochemical interest. An overall agreement was found between the tested implicit and explicit solvents for hydrogen-bonding/salt-bridging dimers and peptide monomers and dimers of different conformations and different lengths. These comparative analyses also indicate a good transferability of empirically optimized parameters… CONTINUE READING

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