Dataset Information

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

ABSTRACT:

Motivation

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.

Results

Here, we present a novel graph-theoretical framework to assess thermal stability based on the structure without any a priori information. In this 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 receiver operating characteristic curve of 78%.

Availability and implementation

Code is available upon request to edoardo.milanetti@uniroma1.it.

Supplementary information

Supplementary data are available at Bioinformatics online.

SUBMITTER: Miotto M

PROVIDER: S-EPMC6662296 | biostudies-literature | 2019 Aug

REPOSITORIES: biostudies-literature

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Publications

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

Miotto Mattia M Olimpieri Pier Paolo PP Di Rienzo Lorenzo L Ambrosetti Francesco F Corsi Pietro P Lepore Rosalba R Tartaglia Gian Gaetano GG Milanetti Edoardo E

Bioinformatics (Oxford, England) 20190801 15

<h4>Motivation</h4>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.<h4>Results</h4>Here, we present a novel graph-theoretical framework to assess thermal stability based on the structure wi ...[more]

PMID: 30535291

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Dataset Information

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

Motivation

Results

Availability and implementation

Supplementary information

Publications

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

Similar Datasets

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