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The VMD-XPLOR visualization package for NMR structure refinement.

C D Schwieters1, G M Clore

  • 1Computational Bioscience and Engineering Laboratory, Center for Information Technology, National Institutes of Health, Building 12A, Bethesda, Maryland 20892-5624, USA. Charles.Schweiter@nih.gov

Journal of Magnetic Resonance (San Diego, Calif. : 1997)
|April 25, 2001
PubMed
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The VMD-XPLOR package integrates VMD and XPLOR for biomolecular structure determination using NMR data. This tool enhances interactive visualization and coordinate manipulation during structure refinement.

Area of Science:

  • Structural Biology
  • Computational Chemistry
  • Biophysics

Background:

  • Nuclear Magnetic Resonance (NMR) spectroscopy is crucial for determining biomolecular structures.
  • Existing software packages for NMR structure determination can be cumbersome to use.
  • Integration of visualization and refinement tools is needed to streamline the process.

Purpose of the Study:

  • To present the VMD-XPLOR package, a novel software tool for biomolecular structure determination.
  • To enhance the process of structure refinement using NMR data.
  • To facilitate interactive manipulation and visualization of molecular structures.

Main Methods:

  • Combining the XPLOR refinement program with the VMD visualization program.
  • Developing extensions for seamless data transfer and control between VMD and XPLOR.

Related Experiment Videos

  • Customizing the VMD graphical interface for NMR structure refinement tasks.

    • Main Results:

    • The VMD-XPLOR package allows users to control VMD from the XPLOR scripting level.
    • Interactive manipulation of molecular coordinates is supported alongside graphical visualization of NMR data.
    • The interface is modular and transferable to other refinement programs like CNS.

    Conclusions:

    • VMD-XPLOR offers an integrated and user-friendly approach to NMR-based biomolecular structure determination.
    • The package improves efficiency and interactivity in the structure refinement process.
    • Its modular design ensures future adaptability and broader application in structural biology.