A new set of atomic radii for accurate estimation of solvation free energy by Poisson–Boltzmann solvent model

@inproceedings{Yamagishi2014ANS,
  title={A new set of atomic radii for accurate estimation of solvation free energy by Poisson–Boltzmann solvent model},
  author={Junya Yamagishi and Noriaki Okimoto and Gentaro Morimoto and Makoto Taiji},
  booktitle={Journal of Computational Chemistry},
  year={2014}
}
The Poisson-Boltzmann implicit solvent (PB) is widely used to estimate the solvation free energies of biomolecules in molecular simulations. An optimized set of atomic radii (PB radii) is an important parameter for PB calculations, which determines the distribution of dielectric constants around the solute. We here present new PB radii for the AMBER protein force field to accurately reproduce the solvation free energies obtained from explicit solvent simulations. The presented PB radii were… CONTINUE READING
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