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Molecular Surface Package

The Molecular Surface Package is made up of two computer programs, MSRoll and MSDraw. The programs are written in ANSI C. Since neither currently does interactive graphics, they will run on any computer with an ANSI C compiler.

MSRoll computes a solvent-accessible molecular surface from atomic coordinates in protein data bank format. It writes the results to disk in several formats:

  1. a dot surface in MS format,
  2. a polyhedral surface in SGI Open Inventor format,
  3. a solvent-excluded density in AVS format,
  4. a piecewise quartic surface,
  5. a list of cavity and solvent-excluded volumes, and
  6. a list of atomic accessible areas.

MSDraw produces rendered images and plots from the output surface files written by MSRoll. The polyhedral surface can be colored or contoured by shape, as computed by my solid-angle method.

Each program costs $500 academic ($2500 commercial). This gives the customer a perpetual source-code site license and one year of updates and bug fixes. Please contact Mike Connolly at connolly@best.com or http://www.biohedron.com/msp.html.

Contact:

Michael L. Connolly
1259 El Camino Real, #184
Menlo Park, CA 94025 U.S.A.
(415) 780-0321 (voice/fax)
connolly@best.com
URL: http://www.biohedron.com



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