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bioRxiv · 10.1101/354266

Insights on protein thermal stability: a graph representation of molecular interactions

Miotto, M.·Olimpieri, P. P.·Di Rienzo, L.·Ambrosetti, F.·Corsi, P.·Lepore, R.·Tartaglia, G. G.·Milanetti, E.
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Abstract

Understanding the molecular mechanisms of thermal stability is a challenge in protein biology. Indeed, knowing the temperature at which proteins are stable has important theoretical implications, which are intimately linked with properties of the native fold, and a wide range of potential applications from drug design to the optimization of enzyme activity.\n\nHere, we present a novel graph-theoretical framework to assess thermal stability based on the structure without any a priori information. In our approach we describe proteins as energy-weighted graphs and compare them using ensembles of interaction networks. Investigating the position of specific interactions within the 3D native structure, we developed a parameter-free network descriptor that permits to distinguish thermostable and mesostable proteins with an accuracy of 76% and Area Under the Roc Curve of 78%.

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Miotto, M., Olimpieri, P. P., Di Rienzo, L., Ambrosetti, F., Corsi, P., Lepore, R., Tartaglia, G. G., Milanetti, E.. 2018-06-22. Insights on protein thermal stability: a graph representation of molecular interactions. https://doi.org/10.1101/354266

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