Abstract:Recently, a nonlinear Poisson equation has been introduced to model nonlinear and nonlocal hyperpolarization effects in electrostatic solute-solvent interaction for biomolecular solvation analysis. Due to a strong nonlinearity associated with the heterogeneous dielectric media, this Poisson model is difficult to solve numerically, particularly for large protein systems. A new pseudo-transient continuation approach is proposed in this paper to efficiently and stably solve the nonlinear Poisson equation. A Dougl… Show more
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