Personal tools
Document Actions

Overview

by sowjanya — last modified 2010-04-19 12:45

MSMS is a program written in the C programming language to compute molecular surfaces. Binaries can be downloaded here.MSMS also be tested online here.

 

 

 

 

 

PUBLICATIONS

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)

 

VIDEOS

surface computation

 

Python Wrapper

 

This mslib module wraps the fast molecular surface calculation library (MSMS) developed by Michel Sanner at the Molecular Graphics Laboratory (TSRI). This module is distributed as part the Pmv.

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.

Powered by Plone CMS, the Open Source Content Management System

This site conforms to the following standards: