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A sobering assessment of small-molecule force field methods for low energy conformer predictions

Kanal, IY and Keith, JA and Hutchison, GR (2018) A sobering assessment of small-molecule force field methods for low energy conformer predictions. International Journal of Quantum Chemistry, 118 (5). ISSN 0020-7608

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Abstract

© 2017 Wiley Periodicals, Inc. We have carried out a large scale computational investigation to assess the utility of common small-molecule force fields for computational screening of low energy conformers of typical organic molecules. Using statistical analyses on the energies and relative rankings of up to 250 diverse conformers of 700 different molecular structures, we find that energies from widely used classical force fields (MMFF94, UFF, and GAFF) show unconditionally poor energy and rank correlation with semiempirical (PM7) and Kohn–Sham density functional theory (DFT) energies calculated at PM7 and DFT optimized geometries. In contrast, semiempirical PM7 calculations show significantly better correlation with DFT calculations and generally better geometries. With these results, we make recommendations to more reliably carry out conformer screening.


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Details

Item Type: Article
Status: Published
Creators/Authors:
CreatorsEmailPitt UsernameORCID
Kanal, IY
Keith, JAJAKEITH@pitt.eduJAKEITH0000-0002-6583-6322
Hutchison, GRgeoffh@pitt.eduGEOFFH0000-0002-1757-1980
Date: 5 March 2018
Date Type: Publication
Journal or Publication Title: International Journal of Quantum Chemistry
Volume: 118
Number: 5
DOI or Unique Handle: 10.1002/qua.25512
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Swanson School of Engineering > Chemical and Petroleum Engineering
Refereed: Yes
ISSN: 0020-7608
Date Deposited: 22 Feb 2018 17:23
Last Modified: 22 Jan 2019 22:55
URI: http://d-scholarship.pitt.edu/id/eprint/33807

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