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Insights into furanose solution conformations: beyond the two-state model.

ABSTRACT: A two-state model is commonly used for interpreting ring conformations of furanoses based on NMR scalar (3) J-coupling constants, with the ring populating relatively narrow distributions in the North and the South of the pseudorotation itinerary. The validity of this simple approach has been questioned, and is examined here in detail employing molecular dynamics (MD) simulations with a new GLYCAM force field parameter set for furanoses. Theoretical (3) J-coupling constants derived from unrestrained MD simulations with the new furanose-specific parameters agreed with the experimental coupling constants to within 1 Hz on average. The results confirm that a two state model is a reasonable description for the ring conformation in the majority of methyl furanosides. However, in the case of methyl ?-D-arabinofuranoside the ring populates a continuum of states from North to South via the eastern side of the pseudorotational itinerary. Two key properties are responsible for these differences. Firstly, East and West regions in ?- and ?-anomers, respectively, are destabilized by the absence of the anomeric effect. And, secondly, East or West conformations can be further destabilized by repulsive interactions among vicinal hydroxyl groups and ring oxygen atoms when the vicinal hydroxyl groups are in syn-configurations (such as in ribose and lyxose) more so than when in anti (arabinose, xylose).

SUBMITTER: Wang X

PROVIDER: S-EPMC5115177 | biostudies-literature | 2016 Apr

REPOSITORIES: biostudies-literature

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Insights into furanose solution conformations: beyond the two-state model.

Wang Xiaocong X Woods Robert J RJ

Journal of biomolecular NMR 20160312 4

A two-state model is commonly used for interpreting ring conformations of furanoses based on NMR scalar (3) J-coupling constants, with the ring populating relatively narrow distributions in the North and the South of the pseudorotation itinerary. The validity of this simple approach has been questioned, and is examined here in detail employing molecular dynamics (MD) simulations with a new GLYCAM force field parameter set for furanoses. Theoretical (3) J-coupling constants derived from unrestrai ...[more]

PMID: 26968894

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Project description:[Correction Notice: An Erratum for this article was reported in Vol 125(2) of Psychological Review (see record 2018-15704-001). The copyright attribution was incorrectly listed, and the Creative Commons CC-BY license disclaimer was incorrectly omitted from the author note. The correct copyright is "© 2017 The Author(s)" and the omitted disclaimer is found in the erratum. All versions of this article have been corrected.] Recent research has relied on trolley-type sacrificial moral dilemmas to study utilitarian versus nonutilitarian modes of moral decision-making. This research has generated important insights into people's attitudes toward instrumental harm-that is, the sacrifice of an individual to save a greater number. But this approach also has serious limitations. Most notably, it ignores the positive, altruistic core of utilitarianism, which is characterized by impartial concern for the well-being of everyone, whether near or far. Here, we develop, refine, and validate a new scale-the Oxford Utilitarianism Scale-to dissociate individual differences in the 'negative' (permissive attitude toward instrumental harm) and 'positive' (impartial concern for the greater good) dimensions of utilitarian thinking as manifested in the general population. We show that these are two independent dimensions of proto-utilitarian tendencies in the lay population, each exhibiting a distinct psychological profile. Empathic concern, identification with the whole of humanity, and concern for future generations were positively associated with impartial beneficence but negatively associated with instrumental harm; and although instrumental harm was associated with subclinical psychopathy, impartial beneficence was associated with higher religiosity. Importantly, although these two dimensions were independent in the lay population, they were closely associated in a sample of moral philosophers. Acknowledging this dissociation between the instrumental harm and impartial beneficence components of utilitarian thinking in ordinary people can clarify existing debates about the nature of moral psychology and its relation to moral philosophy as well as generate fruitful avenues for further research. (PsycINFO Database Record (c) 2018 APA, all rights reserved).

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Insights into furanose solution conformations: beyond the two-state model.

Publications

Insights into furanose solution conformations: beyond the two-state model.

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