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A fast algorithm for generating smooth molecular dot surface representations.

J B Moon1, W J Howe

  • 1Computational Chemistry Unit, Upjohn Company, Kalamazoo, MI 49001.

Journal of Molecular Graphics
|June 1, 1989
PubMed
Summary
This summary is machine-generated.

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A new algorithm, USURF, offers a faster way to approximate molecular surfaces (MS) for molecular modeling. This enhanced speed improves visualization techniques in the field.

Area of Science:

  • Computational chemistry
  • Molecular modeling
  • Structural biology

Background:

  • The molecular surface (MS) is a key visualization technique in molecular modeling.
  • Existing MS algorithms can be computationally intensive, limiting interactive applications.

Purpose of the Study:

  • To introduce a novel algorithm, USURF, for approximating molecular surfaces.
  • To enhance the speed of molecular surface generation for improved modeling efficiency.

Main Methods:

  • Development of the USURF algorithm for MS approximation.
  • Integration of USURF into the interactive modeling system Mosaic.
  • Availability of USURF as a standalone program.

Main Results:

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  • USURF achieves a twofold to sixfold speed enhancement compared to traditional MS algorithms.
  • The algorithm accurately approximates the MS dot surface.

    • Conclusions:

    • USURF provides a significantly faster method for molecular surface generation.
    • This advancement can accelerate interactive molecular modeling and analysis.