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

Toby Lewis-atwell; Piers A. Townsend; Matthew N. Grayson

doi:10.1021/acs.joc.2c00066

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

Toby Lewis-atwell, Piers A. Townsend, Matthew N. Grayson

University of Bath

Research output: Contribution to journal › Article › peer-review

6 Citations (SciVal)

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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.

Original language	English
Pages (from-to)	5703–5712
Number of pages	10
Journal	Journal of Organic Chemistry
Volume	87
Issue number	9
Early online date	27 Apr 2022
DOIs	https://doi.org/10.1021/acs.joc.2c00066
Publication status	Published - 6 May 2022

Bibliographical note

Funding Information:
T.L.-A. was supported by U.K. Research and Innovation (UKRI), grant reference number EP/S023437/1. P.A.T. was supported by the Engineering and Physical Sciences Research Council (EP/L016354/1). This work was supported by the University of Bath and completed using the Balena HPC service at the University of Bath.

Publisher Copyright:
© 2022 The Authors.

ASJC Scopus subject areas

Organic Chemistry

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10.1021/acs.joc.2c00066Licence: CC BY

acs.joc.2c00066Final published version, 3.53 MBLicence: CC BY

Cite this

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

Abstract

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

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Bibliographical note

ASJC Scopus subject areas

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

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