Abstract

In molecular simulations, implicit-solvent models use continuum electrostatic theory to average the solvent degrees of freedom, drastically decreasing the amount of computations compared with explicit molecular dynamics. Mathematically, it can be formulated as a coupled system of the Poisson and Poisson-Boltzmann equations, interfaced by the biomolecule's solvent-excluded surface. Usually, these models use point-charge-based (classical) force fields to parameterize the biomolecule of interest, yet, more elaborate force fields that consider higher order multipoles and polarizability have emerged lately.