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610. MSEED:A Fast Program for Calculating Solvent-
Accessible Areas of Molecules
by Georges Perrot, IBM France, 40 Rue Dussoubs, 75002 Paris, France, and Kenneth Gibson, Baker Laboratory of Chemistry, Cornell University, Ithaca, New York 14853 MSEED is a computer program for the calculation of the solvent-accessible areas of the atoms (or united atoms) in a molecule that is modeled as a union of spherical units. The program also computes the derivatives of the areas with respect to the Cartesian coordinates of the centers of the spheres. The program computes only the exposed area of the molecule using a novel method for exploring the surface. MSEED accepts input coordinates in the Protein Data Bank (PDB) format. Instructions for use are contained in the COMMENT lines at the start of the program. NOTE:This system will be distributed in VAX COPY (ANSI D) format only. Lines of Code: 1582 FORTRAN 77 (IBM) |