This module wraps the fast molecular surface calculation library
(MSMS)
developed by Michel Sanner at the Molecular Graphics Laboratory (TSRI).
The basic functionnality 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.
- - upadte the surface after a subset of atoms assume new positions or
radii.
- - add/remove atoms to the molecule and recompute the surface
partially.