Molecular multiresolution surfaces

Abstract

The surface of a molecule determines much of its chemical and physical property, and is of great interest and importance. In this Letter, we introduce the concept of molecular multiresolution surfaces as a new paradigm of multiscale biological modeling. Molecular multiresolution surfaces contain not only a family of molecular surfaces, corresponding to different probe radii, but also the solvent accessible surface and van der Waals surface as limiting cases. All the proposed surfaces are generated by a novel approach, the diffusion map of continuum solvent over the van der Waals surface of a molecule. A new local spectral evolution kernel is introduced for the numerical integration of the diffusion equation in a single time step.