Energy functions for protein design I: efficient and accurate continuum electrostatics and solvation.

@article{Pokala2004EnergyFF,
  title={Energy functions for protein design I: efficient and accurate continuum electrostatics and solvation.},
  author={Navin Pokala and Tracy M. Handel},
  journal={Protein science : a publication of the Protein Society},
  year={2004},
  volume={13 4},
  pages={925-36}
}
Electrostatics and solvation energies are important for defining protein stability, structural specificity, and molecular recognition. Because these energies are difficult to compute quickly and accurately, they are often ignored or modeled very crudely in computational protein design. To address this problem, we have developed a simple, fast, and accurate approximation for calculating Born radii in the context of protein design calculations. When these approximate Born radii are used with the… CONTINUE READING

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