title: Molecular surface-free continuum model for electrodiffusion processes.
abstract: Incorporation of van der Waals interactions enables the continuum model of electrodiffusion in biomolecular system to avoid the artifacts of introducing a molecular surface and the painful task of the surface mesh generation. Calculation examples show that the electrostatics, diffusion-reaction kinetics, and molecular surface defined as an isosurface of a certain density distribution can be extracted from the solution of the Poisson-Nernst-Planck equations using this model. The molecular surface-free model enables a wider usage of some modern numerical methodologies such as finite element methods for biomolecular modeling, and sheds light on a new paradigm of continuum modeling for biomolecular systems.
authors.affiliation: Howard Hughes Medical Institute, University of California at San Diego, La Jolla, CA, 92093-0365.
authors.forename: Benzhuo
authors.initials: B
authors.lastname: Lu
authors.forename: J Andrew
authors.initials: JA
authors.lastname: McCammon