Michel Sanner, Arthur J. Olson, Jean Claude Spehner (1996). Reduced Surface: an Efficient Way to Compute Molecular Surfaces. Biopolymers, Vol 38, (3), 305-320.Sanner M.F. Full paper (pdf 537K)
The basic functionality of this library is to create compute solvent excluded surfaces of molecules. The input is a set of spheres for which a 3D position can be specified (x,y,z) along with a radius (r) as well as an optional name (n). In a first step, a probe sphere representing a solvent molecule is rolled over the set of spheres, defining the Reduced Surface (RS) (see manual reference below). The radius of the probe sphere is a user specified parameter. From the reduced surface the analytical model of the Solvent Excluded Surface (SES) is computed. This analytical surface can be triangulated with a user specified vertex density.In addition this library allows to,
- - compute and report surface areas that can be computed analytically or numerically.
- - compute the surface patches buried by a second set of spheres.
- - upadate the surface after a subset of atoms assume new positions or radii.
- - add/remove atoms to the molecule and recompute the surface partially.