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

ABSTRACT: 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.

SUBMITTER: Lewis-Atwell T

PROVIDER: S-EPMC9087191 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature

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

Lewis-Atwell Toby T Townsend Piers A PA Grayson Matthew N MN

The Journal of organic chemistry 20220427 9

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. ...[more]

PMID: 35476461

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