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A dielectric continuum molecular dynamics method
Journal of Chemical Physics
We introduce a novel method to simulate hydrated macromolecules with a dielectric continuum representation of the surrounding solvent. In our approach, the interaction between the solvent and the molecular degrees of freedom is described by means of a polarization density free energy functional which is minimum at electrostatic equilibrium. After a pseudospectral expansion of the polarization and a discretization of the functional, we construct the equations of motion for the system based on adoi:10.1063/1.1348028 fatcat:nw2ilpfpdbdpzaazlww6xp76dq