Principles of Protein Structural Ensembles Determination

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• Michele Vendruscolo, Co-Director, Centre for Misfolding Diseases, Yusuf Hamied Department of Chemistry
• Wednesday 02 November 2022, 14:00-15:00
• CMS, Meeting Room 15.

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Achieving a comprehensive understanding of the behaviour of proteins is greatly facilitated by the knowledge of their structures, thermodynamics and dynamics. This information can be provided in an effective manner in terms of structural ensembles. A structural ensemble can be obtained by determining the structures, populations and interconversion rates for all the main states that a protein can occupy. I will 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. I will 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.

This talk is part of the Computational and Systems Biology Seminar Series 2023 - 24 series.

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