Molecular modeling method and system
    3.
    发明授权
    Molecular modeling method and system 失效
    分子建模方法与系统

    公开(公告)号:US5583973A

    公开(公告)日:1996-12-10

    申请号:US123556

    申请日:1993-09-17

    IPC分类号: G06T15/40 G06T17/00 G06T15/00

    CPC分类号: G06T15/405 G06T17/00

    摘要: 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.

    摘要翻译: 提供了一种在计算机(10)上执行的用于产生二维和三维分子的表示的方法。 该方法包括为要被建模的分子建立X,Y和Z坐标轴,使得建立与平行于坐标轴的边的矩形区域。 该方法还包括在具有足够分辨率的网格网格尺寸的X,Y和Z坐标轴上建立坐标网格,以识别分子和溶剂点的原子点。 接下来,该方法包括识别在每个Z横截面中在一个维度上形成轨迹的表面点,以及通过沿着每个Z横截面中的轨迹中的表面点进行跟踪来生成针对每个Z横截面的跟踪指令,并写入 X,Y坐标到用于控制计算机显示器或用于控制计算机控制的铣床的指令。 该方法还包括在计算机上生成用于分子的二维网格和表面几何,包括使用每个Z横截面的跟踪步骤的原子标识。 此外,该方法包括用铣削指令切割代表每个Z横截面的片材,并将片材组装成代表该分子的三维模型。