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The rupture mechanism of rubredoxin is more complex than previously thought.

ABSTRACT: The surprisingly low rupture force and remarkable mechanical anisotropy of rubredoxin have been known for several years. Exploiting the first combination of steered molecular dynamics and the quantum chemical Judgement of Energy DIstribution (JEDI) analysis, the common belief that hydrogen bonds between neighboring amino acid backbones and the sulfur atoms of the central FeS₄ unit in rubredoxin determine the low mechanical resistance of the protein is invalidated. The distribution of strain energy in the central part of rubredoxin is elucidated in real-time with unprecedented detail, giving important insights into the mechanical unfolding pathway of rubredoxin. While structural anisotropy as well as the contribution of angle bendings in the FeS₄ unit have a significant influence on the mechanical properties of rubredoxin, these factors are insufficient to explain the experimentally observed low rupture force. Instead, the rupture mechanism of rubredoxin is far more complex than previously thought and requires more than just a hydrogen bond network.

SUBMITTER: Scheurer M

PROVIDER: S-EPMC8159389 | biostudies-literature | 2020 May

REPOSITORIES: biostudies-literature

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The rupture mechanism of rubredoxin is more complex than previously thought.

Scheurer Maximilian M Dreuw Andreas A Head-Gordon Martin M Stauch Tim T

Chemical science 20200527 23

The surprisingly low rupture force and remarkable mechanical anisotropy of rubredoxin have been known for several years. Exploiting the first combination of steered molecular dynamics and the quantum chemical Judgement of Energy DIstribution (JEDI) analysis, the common belief that hydrogen bonds between neighboring amino acid backbones and the sulfur atoms of the central FeS<sub>4</sub> unit in rubredoxin determine the low mechanical resistance of the protein is invalidated. The distribution of ...[more]

PMID: 34094096

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Project description:BackgroundMusculoskeletal pain is multidimensional and associated with significant societal impact. Persistent or chronic pain is a public health priority. A step towards high-value care is a contemporary understanding of pain. While pain-related knowledge has been examined in specific conditions (e.g. neck pain) knowledge of the public's broader understanding regarding musculoskeletal pain per se, warrants investigation. This study examined the public's knowledge and beliefs regarding musculoskeletal pain and pain management.MethodsThis observational cohort study was conducted in Guernsey (January 2019-February 2020). Participants (n = 1656; 76.0% female) completed an online questionnaire capturing: demographics, pain experience, work absenteeism, understanding of pain and pain management, multidimensional influences, physical activity, pain catastrophising and healthcare decision-making. Statements were deemed true/false/equivocal and mapped to biopsychosocial/biomedical/neutral perspectives based upon contemporary literature. Descriptive statistics were analysed for each statement. Participants' responses were examined for alignment to a contemporary viewpoint and themes within responses derived using a semi-quantitative approach modelled on direct content analysis. Comparisons between participants with/without pain were examined (χ2-squared/Wilcoxon Rank Sum test).ResultsWithin the cohort 83.6% reported currently experiencing pain. The overarching theme was perspectives that reflected both biomedical and contemporary, multidimensional understandings of pain. Sub-themes included uncertainty about pain persistence and evidence-based means to reduce recurrence, and reliance upon healthcare professionals for guiding decision-making. Compared to those with pain, those without had a greater belief that psychological interventions may help and lower pain catastrophising.ConclusionsParticipants' understanding of pain demonstrated both biomedical and multidimensional pain understanding consistent with elements of a contemporary understanding of pain.

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The rupture mechanism of rubredoxin is more complex than previously thought.

Publications

The rupture mechanism of rubredoxin is more complex than previously thought.

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