Structural bioinformatics

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Structural bioinformatics is the branch of bioinformatics which is related to the analysis and prediction of the three-dimensional structure of biological macromolecules such as proteins, RNA, and DNA. It deals with generalizations about macromolecular 3D structure such as comparisons of overall folds and local motifs, principles of molecular folding, evolution, and binding interactions, and structure/function relationships, working both from experimentally solved structures and from computational models. The term structural has the same meaning as in structural biology, and structural bioinformatics can be seen as a part of computational structural biology.

See also[edit]



  • Bourne, P.E., and Gu, J. (2009) Structural Bioinformatics (2nd edition), John Wiley & Sons, New York, ISBN 978-0-470-18105-8
  • Bourne, P.E., and Weissig, H. (2003) Structural Bioinformatics, Wiley ISBN 0-471-20199-5
  • Leach, Andrew (2001) Molecular Modelling: Principles and Applications (2nd edition), Prentice Hall, ISBN 978-0-582-38210-7
  • Peitsch, M.C., and Schwede, T. (2008) Computational Structural Biology: Methods and Applications World Scientific, ISBN 978-9812778772

Hallmark publications[edit]

External links[edit]



  • SBL The Structural Bioinformatics Library: end-user applications and advanced algorithms
  • BALLView molecular modeling and visualization
  • FRIEND visualization and analysis
  • STING visualization and analysis
  • PyMOL viewer and modeling
  • VMD viewer, molecular dynamics
  • KiNG, an open-source Java kinemage viewer
  • MolMol viewer, NMR
  • SPDBV DeepView viewer
  • STRIDE determination of secondary structure from coordinates
  • MolProbity structure-validation web server
  • PROCHECK, a structure-validation web service
  • CheShift, a protein structure-validation on-line application
  • MolTalk, structural bioinformatics software
  • Jmol, a molecular viewer Java applet with rasmol-like scripting capabilities and Javascript interaction
  • PROPKA, rapid prediction of protein pKa values based on empirical structure/function relationships
  • CARA – Computer Aided Resonance Assignment
  • Docking Server, a molecular docking web server
  • StarBiochem, a java protein viewer, features direct search of protein databank
  • Biskit, a python platform for structural bioinformatics
  • SPADE the structural proteomics application development environment
  • UGENE, an opensource multiplatform viewer for PDB and MMDB files
  • PocketSuite, a web portal for various web-servers for binding site level analysis
  • MSL, an open-source C++ molecular modeling software library for the implementation of structural analysis, prediction and design methods
  • PSSpred – Protein secondary structure prediction