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Molecular modeling method and system

  • US 5,583,973 A
  • Filed: 09/17/1993
  • Issued: 12/10/1996
  • Est. Priority Date: 09/17/1993
  • Status: Expired due to Term
First Claim
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1. A method for generating a three-dimensional model of a molecule, comprising the steps of:

  • establishing X, Y, and Z coordinate axes for the molecule to be modeled such that a rectangular region is established with sides parallel to the coordinate axes;

    establishing a grid of coordinates on the X, Y, and Z coordinate axes with a grid mesh size of sufficient resolution to identify atom points of the molecule and solvent points;

    identifying for each point in the rectangular grid an identity as an atom point, a solvent point, or an empty space point, labeling each point with a representative identifier, and storing the representative identifiers in a three-dimensional character array;

    identifying an important component of a solvent region at a grid point within said solvent region and combining said grid point with all grid points that can be connected to it with a chain of adjacent solvent grid points;

    identifying surface points which form a trace in one dimension in each Z cross-section;

    generating milling instructions for each Z cross-section by tracing along the surface points in the trace in each Z cross-section and writing the X, Y coordinates to instructions for controlling a computer controlled milling machine;

    storing the tracing steps for each Z cross-section and correlated machine instructions;

    labeling surface points on sheets with representative identifiers at points corresponding to the identified points in the rectangular grid;

    retrieving the stored machine instructions and cutting the sheets representative of each Z cross-section with the milling instructions and the computer controlled milling machine; and

    assembling the sheets, including aligning exposed representative identifiers, into labeled three-dimensional models representative of the molecule.

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