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Comparing the Performances of Force Fields in Conformational Searching of Hydrogen-Bond-Donating Catalysts

Journal of Organic Chemistry, 2022-05, Vol.87 (9) [Peer Reviewed Journal]

Publisher Copyright: © 2022 The Authors. ;ISSN: 0022-3263 ;ISSN: 1520-6904 ;EISSN: 1520-6904 ;DOI: 10.1021/acs.joc.2c00066

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  • Title:
    Comparing the Performances of Force Fields in Conformational Searching of Hydrogen-Bond-Donating Catalysts
  • Author: Lewis-atwell, Toby ; Townsend, Piers A. ; Grayson, Matthew N.
  • Subjects: Organic Chemistry
  • Is Part Of: Journal of Organic Chemistry, 2022-05, Vol.87 (9)
  • Description: Here, we compare the relative performances of different force fields for conformational searching of hydrogen-bond-donating catalyst-like molecules. We assess the force fields by their predictions of conformer energies, geometries, low-energy, nonredundant conformers, and the maximum numbers of possible conformers. Overall, MM3, MMFFs, and OPLS3e had consistently strong performances and are recommended for conformationally searching molecules structurally similar to those in this study.
  • Language: English
  • Identifier: ISSN: 0022-3263
    ISSN: 1520-6904
    EISSN: 1520-6904
    DOI: 10.1021/acs.joc.2c00066
  • Source: Opus: University of Bath's Eprints IR
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