Structural Bioinformatics: Life Through The 3D Glasses

  • Ankita Punetha
  • Payel Sarkar
  • Siddharth Nimkar
  • Himanshu Sharma
  • Yoganand KNR
  • Siranjeevi Nagaraj


Structural bioinformatics is the branch of bioinformatics that uses advanced computational approaches to investigate macromolecules in atomistic details and their various interactions to address biological questions. The biological data exists in various forms, which increases the complexity − the linear data represented in one dimension (1D) includes sequence information, and the nonlinear data represented in three dimensions (3D) includes structural information. Structural information provides insight on how the biological function is linked with the structure and the effect of perturbations on its mechanism. Extensive computation or judicious approximations are vital to handle the huge system encompassing 3D structure of biomolecules, the nonlinear forces between atoms, and their interacting environment. The flexibility, dynamics, experimental noise, and veracity in structural data can further pose limitations in understanding the function of biomolecules. Thus, in order to have comprehensive understanding of biological systems, one requires sound understanding of fundamentals of macromolecular structure, its experimental determination, or prediction using computational approaches, data representation, visualization, and integration. The recent technological advances have generated enormous amount of omics data at various levels – genome, proteome, transcriptome, metabolome, and phenome – which has further raised the demand of reliable and efficient bioinformatics tools to access, analyze, and integrate the biological data.

This chapter is primarily framed to assist in understanding the expanse of structural bioinformatics and its inevitability for structural biologist.


Macromolecules RNA DNA Proteins X-ray crystallography NMR Cryo-EM Cryo-ET Homology modeling Fold recognition Threading Ab initiomethods Simulations CADD QSAR Docking Virtual screening 


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Copyright information

© Springer Nature Singapore Pte Ltd. 2018

Authors and Affiliations

  • Ankita Punetha
    • 1
  • Payel Sarkar
    • 1
  • Siddharth Nimkar
    • 1
  • Himanshu Sharma
    • 1
  • Yoganand KNR
    • 1
  • Siranjeevi Nagaraj
    • 1
  1. 1.Department of Biosciences and BioengineeringIndian Institute of Technology GuwahatiGuwahatiIndia

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