Comparing the performances of force fields in conformational searching of Hydrogen-bond-donating catalysts

Lewis-Atwell, Toby; Townsend, Piers A.; Grayson, Matthew N.

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.

• Journal Article Type: Article
• Acceptance Date: Apr 1, 2022
• Online Publication Date: Apr 27, 2022
• Publication Date: May 6, 2022
• Deposit Date: Sep 5, 2022
• Publicly Available Date: Sep 6, 2022
• Journal: Journal of Organic Chemistry
• Print ISSN: 0022-3263
• Electronic ISSN: 1520-6904
• Publisher: American Chemical Society
• Peer Reviewed: Peer Reviewed
• Volume: 87
• Issue: 9
• Pages: 5703-5712
• DOI: https://doi.org/10.1021/acs.joc.2c00066
• Keywords: Organic Chemistry; Catalysts; Benchmarking; Force Fields; Energy, Mathematical methods; Molecular mechanics; Molecular structure; Molecules
• Public URL: https://uwe-repository.worktribe.com/output/9949647
• Publisher URL: https://pubs.acs.org/doi/10.1021/acs.joc.2c00066