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567. SEA: Steric and Electrostatic Alignment Molecular
Superposition Program
by Graham M. Smith, Merck Sharp & Dohme Research Laboratories, West Point, Pennsylvania 19486 This method has been developed to optimize the alignment of two three-dimensional structures with each using the other's electrostatic potential fields and steric volumes as factors. In addition, this method will perform the alignment many times, using randomly generated starting configuration, and will keep only the best and unique results (based on an approximate energy function). The twenty best results are kept and presented in order of their energy values. The program has been tested using the structures of methotrexate and dihydrofolic acid. NOTE: This system is very VAX-oriented and will be delivered on its own tape in VAX COPY format. FORTRAN: 77 (VAX) Lines of Code: 3871 |