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

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 poss...

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Veröffentlicht in:	Journal of organic chemistry 2022-05, Vol.87 (9), p.5703-5712
Hauptverfasser:	Lewis-Atwell, Toby, Townsend, Piers A, Grayson, Matthew N
Format:	Artikel
Sprache:	eng
Schlagworte:	Hydrogen Hydrogen Bonding Molecular Conformation
Online-Zugang:	Volltext
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