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

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
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Sprache:eng
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Hydrogen
Hydrogen Bonding
Molecular Conformation
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container_title Journal of organic chemistry
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creator Lewis-Atwell, Toby
Townsend, Piers A
Grayson, Matthew N
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.
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subjects Hydrogen
Hydrogen Bonding
Molecular Conformation
title Comparing the Performances of Force Fields in Conformational Searching of Hydrogen-Bond-Donating Catalysts
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