Principles of protein structural ensemble determination

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Bonomi, Massimiliano | Heller, Gabriella | Camilloni, Carlo | Vendruscolo, Michele

Edité par CCSD ; Elsevier -

International audience. The biological functions of protein molecules are intimately contingent on their conformational dynamics. This aspect is particularly evident for disordered proteins, which constitute about one-third of the human proteome. Therefore, structural ensembles often offer more useful representations of proteins than individual conformations. Here, we describe how the well-established principles of protein structure determination should be extended to the case of protein structural ensembles determination. These principles concern primarily how to deal with conformationally heterogeneous states, and with experimental measurements that are averaged over such states and affected by a variety of errors. We first review the vast literature of recent methods that combine experimental and computational information to model structural ensembles, highlighting their similarities and differences. We then address some conceptual problems in the determination of structural ensembles and define future goals towards the establishment of objective criteria for the comparison, validation, visualization, and dissemination of such ensembles.

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