Computational Modelling of Protein Complex Structure and Assembly

  • Jonathan N. Wells
  • L. Therese Bergendahl
  • Joseph A. Marsh
Part of the Methods in Molecular Biology book series (MIMB, volume 1764)


Sequence and structure space are nowadays sufficiently large that we can use computational methods to model the structure of proteins based on sequence similarity alone. Not only useful as a standalone tool, homology modelling has also had a transformative effect on the ease with which we can solve crystal structures and electron density maps. Another technique—molecular dynamics—aims to model protein structures from first principles and, thanks to increases in computational power, is slowly becoming a viable tool for studying protein complexes. Finally, the prediction of protein assembly pathways from three-dimensional structures of complexes is also now becoming possible.

Key words

Protein interactions Template-based modelling Docking Molecular dynamics Assembly 



J.M. is supported by a Medical Research Council Career Development Award (MR/M02122X/1).


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Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2018

Authors and Affiliations

  • Jonathan N. Wells
    • 1
  • L. Therese Bergendahl
    • 1
  • Joseph A. Marsh
    • 1
  1. 1.MRC Human Genetics Unit, Institute of Genetics and Molecular MedicineUniversity of EdinburghEdinburghUK

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