Comparing the Performances of Force Fields in Conformational Searching of Hydrogen-Bond-Donating Catalysts.
Journal
The Journal of organic chemistry
ISSN: 1520-6904
Titre abrégé: J Org Chem
Pays: United States
ID NLM: 2985193R
Informations de publication
Date de publication:
06 05 2022
06 05 2022
Historique:
pubmed:
28
4
2022
medline:
10
5
2022
entrez:
27
4
2022
Statut:
ppublish
Résumé
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.
Identifiants
pubmed: 35476461
doi: 10.1021/acs.joc.2c00066
pmc: PMC9087191
doi:
Substances chimiques
Hydrogen
7YNJ3PO35Z
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM
Pagination
5703-5712Références
J Chem Inf Model. 2019 Dec 23;59(12):5099-5103
pubmed: 31774671
J Chem Inf Model. 2014 Oct 27;54(10):2680-96
pubmed: 25233464
J Chem Theory Comput. 2016 Jan 12;12(1):281-96
pubmed: 26584231
J Chem Theory Comput. 2021 Jul 13;17(7):4291-4300
pubmed: 34096718
J Mol Model. 2014 Jun;20(6):2279
pubmed: 24863532
J Chem Inf Model. 2012 May 25;52(5):1146-58
pubmed: 22482737
J Cheminform. 2017 May 15;9(1):29
pubmed: 29086109
J Org Chem. 2022 May 6;87(9):5703-5712
pubmed: 35476461
Chem Rev. 2007 Dec;107(12):5713-43
pubmed: 18072808
Angew Chem Int Ed Engl. 2020 Sep 1;59(36):15554-15559
pubmed: 32352184
Chem Soc Rev. 2016 Nov 7;45(22):6093-6107
pubmed: 27722685
Drug Discov Today. 2018 Jun;23(6):1203-1218
pubmed: 29510217
J Am Chem Soc. 1988 Mar 1;110(6):1657-66
pubmed: 27557051
J Comput Chem. 1999 May;20(7):720-729
pubmed: 34376030
J Chem Theory Comput. 2019 Mar 12;15(3):1863-1874
pubmed: 30768902
J Cheminform. 2019 Aug 7;11(1):53
pubmed: 31392432
Acc Chem Res. 2016 Apr 19;49(4):750-62
pubmed: 26967569
J Chem Inf Model. 2009 Apr;49(4):944-55
pubmed: 19309094
Curr Top Med Chem. 2010;10(1):33-45
pubmed: 19929831
BMC Bioinformatics. 2010 Nov 04;11:545
pubmed: 21050454