Reliable computer simulation methods for electrostatic biomolecular models based on the Poisson-Boltzmann equation
arXiv:1805.114418 citationsh-index: 26
Originality Incremental advance
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Provides rigorous error control for numerical simulations of biomolecular electrostatics, addressing a need for reliability in computational biophysics.
The paper derives explicitly computable error bounds and efficient error indicators for the fully nonlinear Poisson-Boltzmann equation, enabling reliable adaptive finite element algorithms for electrostatic biomolecular models.
In this paper we have derived explicitly computable bounds on the error in energy norms for the fully nonlinear Poisson-Boltzmann equation. Together with the computable bounds, we have also obtained efficient error indicators which can serve as a basis for a reliable adaptive finite element algorithm.