Skip to main content
Open Access Publications from the University of California

Molecular surface-free continuum model for electrodiffusion processes

  • Author(s): Lu, Benzhuo
  • McCammon, J. Andrew
  • et al.

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. (C) 2007 Elsevier B.V. All rights reserved.

Many UC-authored scholarly publications are freely available on this site because of the UC Academic Senate's Open Access Policy. Let us know how this access is important for you.

Main Content
Current View