Efficient calculation of fully resolved electrostatics around large biomolecules

We present a simple framework for calculating the electric potential by solving the nonlinear Poisson-Boltzmann equation and the free solvation energies of large biomolecules. To achieve this we build upon the work of Bochkov and Gibou [9] to develop a novel solver capable of solving nonlinear elliptic equations, where the diffusion coefficient, the source term, the solution and its flux are discontinuous across the interface. The interface is...