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  • in-cell NMRnuclear magnetic resonancecellular structural biologycellular environmentprotein interactions  (2)
  • CrystalExplorermodel energiesenergy frameworkscoordination compoundsopen-shell systemsintermolecular interactions  (1)
  • International Union of Crystallography (IUCr)  (3)
  • MDPI Publishing
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  • International Union of Crystallography (IUCr)  (3)
  • MDPI Publishing
Years
  • 1
    Publication Date: 2017-07-05
    Description: The application domain of accurate and efficient CE-B3LYP and CE-HF model energies for intermolecular interactions in molecular crystals is extended by calibration against density functional results for 1794 molecule/ion pairs extracted from 171 crystal structures. The mean absolute deviation of CE-B3LYP model energies from DFT values is a modest 2.4 kJ mol−1 for pairwise energies that span a range of 3.75 MJ mol−1. The new sets of scale factors determined by fitting to counterpoise-corrected DFT calculations result in minimal changes from previous energy values. Coupled with the use of separate polarizabilities for interactions involving monatomic ions, these model energies can now be applied with confidence to a vast number of molecular crystals. Energy frameworks have been enhanced to represent the destabilizing interactions that are important for molecules with large dipole moments and organic salts. Applications to a variety of molecular crystals are presented in detail to highlight the utility and promise of these tools.
    Keywords: CrystalExplorermodel energiesenergy frameworkscoordination compoundsopen-shell systemsintermolecular interactions
    Electronic ISSN: 2052-2525
    Topics: Geosciences , Physics
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  • 2
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    International Union of Crystallography (IUCr)
    In: IUCrJ
    Publication Date: 2017-02-15
    Description: Classical structural biology approaches allow structural characterization of biological macromolecules in vitro, far from their physiological context. Nowadays, thanks to the wealth of structural data available and to technological and methodological advances, the interest of the research community is gradually shifting from pure structural determination towards the study of functional aspects of biomolecules. Therefore, a cellular structural approach is ideally needed to characterize biological molecules, such as proteins, in their native cellular environment and the functional processes that they are involved in. In-cell NMR is a new application of high-resolution nuclear magnetic resonance spectroscopy that allows structural and dynamical features of proteins and other macromolecules to be analyzed directly in living cells. Owing to its challenging nature, this methodology has shown slow, but steady, development over the past 15 years. To date, several in-cell NMR approaches have been successfully applied to both bacterial and eukaryotic cells, including several human cell lines, and important structural and functional aspects have been elucidated. In this topical review, the major advances of in-cell NMR are summarized, with a special focus on recent developments in eukaryotic and mammalian cells.
    Keywords: in-cell NMRnuclear magnetic resonancecellular structural biologycellular environmentprotein interactions
    Electronic ISSN: 2052-2525
    Topics: Geosciences , Physics
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  • 3
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    International Union of Crystallography (IUCr)
    In: IUCrJ
    Publication Date: 2017-02-24
    Keywords: in-cell NMRnuclear magnetic resonancecellular structural biologycellular environmentprotein interactions
    Electronic ISSN: 2052-2525
    Topics: Geosciences , Physics
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