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413. SAREA: Van der Waals (and Accessible) Surface
Area of Molecules
by Robert S. Pearlman, College of Pharmacy, University of Texas, Austin, Texas 78712 The atoms in a molecule are represented by a set of intersecting spheres of appropriate van der Waals radii, and the van der Waals surface area of the molecule is calculated numerically as the exposed surface area of the intersecting spheres. By adding an effective solvent radius to the atomic radii, the accessible surface area (the surface area of the cavity occupied by the solute in the solvent) can also be calculated. The surface area is calculated by an algorithm similar to that used by R. Hermann in QCPE 225. However, it is far more efficient and offers other advantages which make its use much more economical and convenient. FORTRAN IV Lines of Code: 400 |