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Protein frustratometer: a tool to localize energetic frustration in protein molecules.

ABSTRACT: The frustratometer is an energy landscape theory-inspired algorithm that aims at quantifying the location of frustration manifested in protein molecules. Frustration is a useful concept for gaining insight to the proteins biological behavior by analyzing how the energy is distributed in protein structures and how mutations or conformational changes shift the energetics. Sites of high local frustration often indicate biologically important regions involved in binding or allostery. In contrast, minimally frustrated linkages comprise a stable folding core of the molecule that is conserved in conformational changes. Here, we describe the implementation of these ideas in a webserver freely available at the National EMBNet node-Argentina, at URL: http://lfp.qb.fcen.uba.ar/embnet/.

SUBMITTER: Jenik M

PROVIDER: S-EPMC3394345 | biostudies-literature | 2012 Jul

REPOSITORIES: biostudies-literature

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Protein frustratometer: a tool to localize energetic frustration in protein molecules.

Jenik Michael M Parra R Gonzalo RG Radusky Leandro G LG Turjanski Adrian A Wolynes Peter G PG Ferreiro Diego U DU

Nucleic acids research 20120529 Web Server issue

The frustratometer is an energy landscape theory-inspired algorithm that aims at quantifying the location of frustration manifested in protein molecules. Frustration is a useful concept for gaining insight to the proteins biological behavior by analyzing how the energy is distributed in protein structures and how mutations or conformational changes shift the energetics. Sites of high local frustration often indicate biologically important regions involved in binding or allostery. In contrast, mi ...[more]

PMID: 22645321

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Project description:Introduction: Psychometric tools have been developed for the assessment of behavioral and affective traits in non-human animals. Frustration can be defined as an emotional reaction experienced after a given expectation is violated. Frustration is a negative emotional state and whilst it probably plays a key role in certain behavior problems in dogs (e.g., aggressive behaviors), there appears to have been little attempt to scale this affective tendency. Therefore, the aim of the current study was to develop a tool to assess frustration tendencies in dogs. Materials and Methods: An online owner survey was developed. Items covered demographics, the training/behavioral history of the dog, and 33 frustration related items scored using a 5-point Likert scale. The questionnaire was disseminated via on-line channels over a 5-month period. Two thousand three hundred forty-eight respondents completed the questionnaire. Of these, 273 respondents completed it a second time 6 weeks later, and a separate 276 respondents completed it a second time 1 year later. Additionally, 92 paired responses were collected where two carers completed the questionnaire independently about the same dog. Intra- and inter-rater reliabilities were assessed prior to structuring the items using principal component analysis (PCA) with a Varimax rotation. Items were retained if they loaded > 0.4 on at least one of the components extracted using the Kaiser criterion. Results: Twenty-two items were deemed to be reliable enough to be used in the PCA and 21 items loaded on a biologically meaningful 5-principal component solution. There was a significant positive correlation between each principal component and the owners' general perception of their dogs' frustration tendencies, alongside other expected correlates. Conclusion: This is the first reliable psychometric tool for the assessment of frustration in dogs-the Canine Frustration Questionnaire (CFQ). Further validation with behavioral tests and physiological measures is ongoing.

Dataset Information

Protein frustratometer: a tool to localize energetic frustration in protein molecules.

Publications

Protein frustratometer: a tool to localize energetic frustration in protein molecules.

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