An Overview on Protein Structure Determination by NMR: Historical and Future Perspectives of the use of Distance Geometry Methods

  • Fabio C. L. Almeida
  • Adolfo H. Moraes
  • Francisco Gomes-Neto


Determination of the protein high-resolution structures is essential for the understanding of complex biological mechanisms, for the development of biotechnological methods, and for other applications such as drug discovery. Protein structures solved by nuclear magnetic resonance (NMR) rely on a set of semiquantitative short-range distances and angles information. The exploration of the whole conformational space imposed by the experimental restraints is not a computationally simple problem. The lack of precise distances and angles does not allow to find solutions to this problem by fast geometric algorithms. The main idea is to define an atomic model for the protein structure and to exploit all known geometric angle and distance information along with the semi-quantitative short-range experimental information from NMR. We give an overview of the development of computational methods aimed at solving the problem either by metric matrix distance geometry or using other methods such as simulated annealing. We also discuss future demands and perspectives for structural calculations using NMR data. The need of determining larger and more complex protein structures implies the strong necessity of developing new methods for structural calculation with sparse data.


Nuclear Magnetic Resonance Dipolar Coupling Secondary Structure Element Conformational Space Nuclear Magnetic Resonance Experiment 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.



We are grateful to Prof. Antonio Mucherino and Prof. Carlile Lavor for the edition and revision of this chapter.


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© Springer Science+Business Media New York 2013

Authors and Affiliations

  • Fabio C. L. Almeida
    • 1
  • Adolfo H. Moraes
    • 1
  • Francisco Gomes-Neto
    • 1
  1. 1.National Center of Nuclear Magnetic Resonance,Institute of Medical BiochemistryFederal University of Rio de JaneiroRio de JaneiroBrazil

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