Triangulation of Molecular Surfaces Using an Isosurface Continuation Algorithm

There are several computational models and algorithms for the visualization of biomolecules (e.g. proteins and DNA), usually as three-dimensional surfaces called molecular surfaces. Based on the Van-der-Waals model, which represents a molecule as a set of spheres (i.e. atoms), a major approach in modeling and visualization of molecular surfaces, called blobby molecules, represents an implicitly-defined molecular surface as the result of the sum of implicit functions, where each function describes a Van-der-Walls sphere (i.e. the geometry of an atom). In general, these surfaces are polygonized using the well known marching cubes algorithm or similar space-partitioning method. In contrast, this paper presents a very accurate continuation algorithm to polygonize blobby molecules with a very high mesh quality, smoothness and scalability.