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Macromolecular shape and surface maps by solvent exclusion.

J Greer, B L Bush

    Proceedings of the National Academy of Sciences of the United States of America
    |January 1, 1978
    PubMed
    Summary
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    A new quantitative function defines a macromolecule's surface by solvent sphere proximity. This method aids in visualizing surface properties and analyzing protein structure and interactions.

    Area of Science:

    • Biophysics
    • Structural Biology
    • Computational Chemistry

    Background:

    • The molecular surface is crucial for understanding macromolecular interactions.
    • Existing methods for defining and analyzing molecular surfaces have limitations.

    Purpose of the Study:

    • To define a quantitative function equivalent to the molecular surface.
    • To explore applications of this function in analyzing macromolecular properties and interactions.

    Main Methods:

    • Defining a quantitative surface function based on the closest approach of solvent spheres to a macromolecule.
    • Utilizing this function for visualization and calculation of surface properties.

    Main Results:

    • The function provides a quantitative measure equivalent to the molecular surface.

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  • The method allows for visualization of surface topography, polarity, and charge.
  • Surface areas can be calculated, and complementary sites in subunit contacts can be demarcated.

    • Conclusions:

    • The defined quantitative surface function offers a versatile tool for macromolecular analysis.
    • Applications include understanding shape-specific recognition in protein structure and aggregation.
    • This approach enhances the study of molecular interactions and structural biology.