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Theoretical framework for analyzing structural compliance properties of proteins.

ABSTRACT: We propose methods for directly analyzing structural compliance (SC) properties of elastic network models of proteins, and we also propose methods for extracting information about motion properties from the SC properties. The analysis of SC properties involves describing the relationships between the applied forces and the deformations. When decomposing the motion according to the magnitude of SC (SC mode decomposition), we can obtain information about the motion properties under the assumption that the lower SC mode motions or the softer motions occur easily. For practical applications, the methods are formulated in a general form. The parts where forces are applied and those where deformations are evaluated are separated from each other for enabling the analyses of allosteric interactions between the specified parts. The parts are specified not only by the points but also by the groups of points (the groups are treated as flexible bodies). In addition, we propose methods for quantitatively evaluating the properties based on the screw theory and the considerations of the algebraic structures of the basic equations expressing the SC properties. These methods enable quantitative discussions about the relationships between the SC mode motions and the motions estimated from two different conformations; they also help identify the key parts that play important roles for the motions by comparing the SC properties with those of partially constrained models. As application examples, lactoferrin and ATCase are analyzed. The results show that we can understand their motion properties through their lower SC mode motions or the softer motions.

SUBMITTER: Arikawa K

PROVIDER: S-EPMC5873042 | biostudies-literature | 2018

REPOSITORIES: biostudies-literature

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Theoretical framework for analyzing structural compliance properties of proteins.

Arikawa Keisuke K

Biophysics and physicobiology 20180227

We propose methods for directly analyzing structural compliance (SC) properties of elastic network models of proteins, and we also propose methods for extracting information about motion properties from the SC properties. The analysis of SC properties involves describing the relationships between the applied forces and the deformations. When decomposing the motion according to the magnitude of SC (SC mode decomposition), we can obtain information about the motion properties under the assumption ...[more]

PMID: 29607281

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Project description:BackgroundTo be able to design effective strategies to improve healthcare professionals' implementation behaviors, a valid and reliable questionnaire is needed to assess potential implementation determinants. The present study describes the development of the Determinants of Implementation Behavior Questionnaire (DIBQ) and investigates the reliability and validity of this Theoretical Domains Framework (TDF)-based questionnaire.MethodsThe DIBQ was developed to measure the potential behavioral determinants of the 12-domain version of the TDF (Michie et al., 2005). We identified existing questionnaires including items assessing constructs within TDF domains and developed new items where needed. Confirmatory factor analysis was used to examine whether the predefined structure of the TDF-based questionnaire was supported by the data. Cronbach's alpha was calculated to assess internal consistency reliability of the questionnaire, and domains' discriminant validity was investigated.ResultsWe developed an initial questionnaire containing 100 items assessing 12 domains. Results obtained from confirmatory factor analysis and Cronbach's alpha resulted in the final questionnaire consisting of 93 items assessing 18 domains, explaining 63.3% of the variance, and internal consistency reliability values ranging from .68 to .93. Domains demonstrated good discriminant validity, although the domains 'Knowledge' and 'Skills' and the domains 'Skills' and 'Social/professional role and identity' were highly correlated.ConclusionsWe have developed a valid and reliable questionnaire that can be used to assess potential determinants of healthcare professional implementation behavior following the theoretical domains of the TDF. The DIBQ can be used by researchers and practitioners who are interested in identifying determinants of implementation behaviors in order to be able to develop effective strategies to improve healthcare professionals' implementation behaviors. Furthermore, the findings provide a novel validation of the TDF and indicate that the domain 'Environmental context and resources' might be divided into several environment-related domains.

Dataset Information

Theoretical framework for analyzing structural compliance properties of proteins.

Publications

Theoretical framework for analyzing structural compliance properties of proteins.

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