MOLECULAR-SURFACE GENERATION USING MARCHING TETRAHEDRA

A method is presented to generate and triangulate molecular surfaces r apidly. It is based on the 'marching tetrahedra' approach. The method is fast, simple and easy to implement. Our approach is not analytical in nature. Hence no special treatment is required for complications wi th singularity, degeneracy, or with self-intersecting re-entrant surfa ces. A quick test for determining the solvent accessibility of a point in space forms an important part of the method. This test has potenti al use outside of the surface generation algorithm such as in molecula r field analysis where the solvent accessibility of a point needs to b e determined. The triangulated surface generated is suitable for molec ular graphics display as well as boundary element continuum dielectric calculations. (C) 1998, Government of Canada. Exclusive worldwide pub lication rights in the article have been transferred to John Wiley & S ons, Inc. in perpetuity.