2021
DOI: 10.48550/arxiv.2111.00834
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Fast Newton Iterative Method for Local Steric Poisson--Boltzmann Theories in Biomolecular Solvation

Abstract: This work proposes a fast iterative method for local steric Poisson-Boltzmann (PB) theories, in which the electrostatic potential is governed by the Poisson's equation and ionic concentrations satisfy equilibrium conditions. To present the method, we focus on a local steric PB theory derived from a lattice-gas model, as an example. The advantages of the proposed method in efficiency lies on a key idea that ionic concentrations as scalar implicit functions of the electrostatic potential, i.e, generalized Boltzm… Show more

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