Highly accurate biomolecular electrostatics in continuum dielectric environments

  title={Highly accurate biomolecular electrostatics in continuum dielectric environments},
  author={Yongcheng Zhou and Michael Feig and Guo-Wei Wei},
  journal={Journal of computational chemistry},
  volume={29 1},
Implicit solvent models based on the Poisson-Boltzmann (PB) equation are frequently used to describe the interactions of a biomolecule with its dielectric continuum environment. A novel, highly accurate Poisson-Boltzmann solver is developed based on the matched interface and boundary (MIB) method, which rigorously enforces the continuity conditions of both the electrostatic potential and its flux at the molecular surface. The MIB based PB solver attains much better convergence rates as a… CONTINUE READING


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