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QCMP161. MOLAREA: Calculation of the Surface Area of a
Non-Spherical Molecule or Molecular Cavity in a Fluid from
the Van der Waals Radii of Component Atoms
by Robert B. Hermann, Eli Lilly and Company, Indianapolis, Indiana 46206 A molecule is represented geometrically as a collection of spherical atoms of the appropriate radii. The program then calculates numerically the exposed surface area of such an assembly of intersecting spheres of arbitrary size. If the appropriate radii are chosen to be the sum of the Van der Waals atomic radii and a solvent molecule radius, then the surface area calculated may be interpreted as that of the cavity formed by placing a solute molecule in a solvent composed of spherical molecules. The program is currently dimensioned to handle 50 atoms. Lines of Code: 694 FORTRAN 77 (Microsoft 5.1) |