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New Molecular-Mechanics Model for Simulations of Hydrogen Fluoride in Chemistry and Biology

Orabi, Esam A., Faraldo-Gómez, José D.·2020·Journal of Chemical Theory and Computation
DOI 10.1021/acs.jctc.0c00247PMC PMC8431972
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  • Once in bulk water, fluoride anion is extensively hydrated, and significant energy would be required to strip off the water and reenter the enzyme fluorine binding site.

    “Once in a bulk water solvent, fluoride anion is known to be extensively hydrated (39, 45), and significant energy would be required to strip off the water and reenter the enzyme fluorine binding site.”

    From Recombinant Pseudomonas growing on non-natural fluorinated substrates shows stress but overall tolerance to cytoplasmically released fluoride anion (2024) · cites this paper as [39]

  • HF is a weak acid (pKa = 3.4) and readily crosses the plasma membrane.

    “The conjugate acid HF is a weak acid (pKa = 3.4), and because HF is small and uncharged, it readily crosses the plasma membrane (9, 10).”

    From Membrane exporters of fluoride ion (2021) · cites this paper as [10]

  • HF may have relevance in biological systems, as it does in host-guest chemistry.

    “the relatively high pKa of HF means that this species may have relevance in biological systems, as it does in host-guest chemistry(10, 32).”

    From Membrane exporters of fluoride ion (2021) · cites this paper as [10]

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Metadata

Authors
Orabi, E. A., & Faraldo-Gómez, J. D.
Affiliations
Theoretical Molecular Biophysics Laboratory, National Heart, Lung and Blood Institute, National Institutes of Health, 10 Center Drive, Bethesda, Maryland 20814, United States
ORCID
Venue
Journal of Chemical Theory and Computation
Publisher
American Chemical Society (ACS)
Published
2020-07-02
Volume
16
Issue
8
Pages
5105-5126
ISSN
  • 1549-9618
  • 1549-9626
DOI
10.1021/acs.jctc.0c00247
PMC
PMC8431972
Cited by
33
References
0
Language
en
Licence
Funders
National Heart, Lung, and Blood Institute

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