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Investigating Protein Sequence-structure-dynamics Relationships with Bio3D-web

Investigating Protein Sequence-structure-dynamics Relationships with Bio3D-web

Published on: July 16, 2017

The eNMR platform for structural biology.

Alexandre M J J Bonvin¹, Antonio Rosato, Tsjerk A Wassenaar

¹Bijvoet Center for Biomolecular Research, Faculty of Science, Utrecht University, 3584 CH, Utrecht, The Netherlands.

Journal of Structural and Functional Genomics

|March 16, 2010

Summary

The e-NMR project offers a unified software platform for analyzing biological Nuclear Magnetic Resonance (bio-NMR) data. This initiative streamlines computational methods and structure determination protocols for life science researchers.

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Area of Science:

Structural Biology
Computational Chemistry
Bioinformatics

Background:

Biological Nuclear Magnetic Resonance (bio-NMR) spectroscopy is crucial for life sciences.
Analyzing bio-NMR data involves complex computational approaches.
A need exists for integrated and streamlined computational tools for bio-NMR data analysis.

Purpose of the Study:

To develop and provide a unified software platform for the bio-NMR user community.
To integrate and streamline computational approaches for bio-NMR data analysis.
To facilitate structure determination protocols through accessible web interfaces.

Main Methods:

The e-NMR platform utilizes a Grid computational infrastructure.
It offers protocolized services via web interfaces, supporting expert user flexibility.
Key structural biology software (HADDOCK, XPLOR-NIH, CYANA, csRosetta) are integrated.

Main Results:

The platform successfully integrates various computational tools for bio-NMR analysis.
Specific tools were developed for seamless distribution of calculations to the Grid infrastructure.
The Grid infrastructure is transparent to the end-user.

Conclusions:

The e-NMR platform effectively streamlines bio-NMR data analysis and structure determination.
It provides a flexible and user-friendly environment for both novice and expert users.
eNMR is a significant European Virtual Organization in life sciences with over 150 users.