Computational Modelling of Protein Complex Structure and Assembly
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 wordsProtein 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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