Piecewise Quartic Molecular Surface

C.S.RAMAN raman at BIOC01.UTHSCSA.EDU
Wed Apr 6 17:43:28 EST 1994


Dear netters:

Here is some information on a program for computing Molecular Surfaces.
 
PQMS:	Piecewise Quartic Molecular Surface
^^^^    ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
Summary:
	This program computes areas and volumes of molecules.
        Its primary application is to protein molecules,
 	but it can also be applied to small molecules or nucleic acids.
 	It has two primary advantages: (a) it identifies internal cavities,
 	and (b) the areas and volumes are highly accurate.
 	It has recently been enhanced to run 40% faster than before.
Input:
 	*atomic coordinates
 	*van der Waals radii
 	*probe radius
Output:
 	*contact area of each atom
 	*reentrant area of each atom
 	*molecular (contact+reentrant) area of each atom
 	*accessible area of each atom
 	*centroid of each cavity
 	*list of atoms bordering each cavity
 	*molecular area of each cavity
 	*volume of each cavity
 	*solvent-excluded volume of molecule
 	*solid modeling (b-rep) representation of molecular surface

For details on its availability please contact Mike Connolly at the
following address:

connolly at netcom.com

Cheers
-raman
-- 
C.S.Raman                           
UNIX Programming & Administration   
SPARC & SGI Systems                 raman at bioc01.uthscsa.edu - INTERNET
Department of Biochemistry          raman at mintaka.chpc.utexas.edu - CHPC
UTHSCSA                             c.raman at launchpad.unc.edu
7703 Floyd Curl Dr.                 (210) 567-6623   [Tel]
San Antonio, TX 78284-7760          (210) 567-6595   [Fax]
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         If a man's wit be wandering, let him study the Mathematics
                                                            -Francis Bacon   
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