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The molecular surface package

M L Connolly

    Journal of Molecular Graphics
    |June 1, 1993
    PubMed
    Summary
    This summary is machine-generated.

    The Molecular Surface Package is new C software for calculating molecular surfaces, areas, and volumes. It generates surface maps and polyhedral models for molecular visualization and analysis.

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    Area of Science:

    • Computational chemistry and molecular modeling.
    • Development of scientific software for structural analysis.

    Background:

    • Existing FORTRAN programs for molecular surface computation have limitations.
    • Need for efficient and modern software for calculating analytical and polyhedral molecular surfaces.

    Purpose of the Study:

    • To reimplement existing FORTRAN molecular surface calculation programs in C.
    • To provide a robust software package for computing molecular surface properties like area and volume.
    • To enable the generation of molecular surface visualizations, including pixel maps and polyhedral models.

    Main Methods:

    • Reimplementation of FORTRAN algorithms in the C programming language.
    • Development of the Molecular Surface Package (MSP).
    • Focus on analytical and polyhedral surface computation, excluding interactive graphics.

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    Main Results:

    • Successful creation of the Molecular Surface Package in C.
    • Capability to compute analytical molecular surfaces, areas, volumes, and surface curvatures.
    • Generation of pixel maps for smooth molecular surfaces and polyhedral models for real-time rendering.

    Conclusions:

    • The Molecular Surface Package offers a modern, efficient C-based alternative for molecular surface calculations.
    • The software facilitates detailed analysis of molecular surfaces and their properties.
    • Generated surface models are suitable for integration with graphics systems for visualization.