Molecular modeling method and system

Details Molecular modeling method and system Molecular modeling method and system

1993-09-17

1996-12-10

Herndon, Heather R.

G06T 1500

Patent

active

055839738

ABSTRACT:
A method, performed on a computer (10), for generating representations of a molecule, both two- and three-dimensional, is provided. The method includes 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. The method also includes establishing a grid of coordinates on the X, Y, and Z coordinates axes with a grid mesh size of sufficient resolution to identify atom points of the molecule and solvent points. Next, the method includes identifying surface points which form a trace in one dimension in each Z cross-section, and generating tracing 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 display or for controlling a computer controlled milling machine. The method also includes generating on a computer display a two-dimensional grid and surface geometry for the molecule including atom identifications using the tracing steps for each Z cross-section. Additionally, the method includes cutting sheets representative of each Z cross-section with the milling instructions and assembling the sheets into three-dimensional models representative of the molecule.

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