An Artificial Intelligence Approach for Tackling Conformational Energy Uncertainties in Chiroptical Spectroscopies.

Marton, Gabriel; Koenis, Mark A J; Liu, Hong-Bing; Bewley, Carole A; Buma, Wybren Jan; Nicu, Valentin Paul

Marton, Gabriel; Koenis, Mark A J; Liu, Hong-Bing; Bewley, Carole A; Buma, Wybren Jan; Nicu, Valentin Paul.

Afiliação

Marton G; Provitam Foundation, Caisului Street 16, Cluj-Napoca, Romania.
Koenis MAJ; Van't Hoff Institute for Molecular Sciences, University of Amsterdam, Science Park 904, 1098 XH, Amsterdam, The Netherlands.
Liu HB; Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, Maryland, 20892-0820, United States.
Bewley CA; Laboratory of Bioorganic Chemistry, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, Maryland, 20892-0820, United States.
Buma WJ; Van't Hoff Institute for Molecular Sciences, University of Amsterdam, Science Park 904, 1098 XH, Amsterdam, The Netherlands.
Nicu VP; Radboud University, Institute for Molecules and Materials, FELIX Laboratory, Toernooiveld 7c, 6525 ED, Nijmegen, The Netherlands.

Angew Chem Int Ed Engl ; 62(38): e202307053, 2023 Sep 18.

Article em En | MEDLINE | ID: mdl-37335229

Palavras-chave

Absolute configuration; Chiroptical spectroscopies; Density Functional Calculations; Genetic algorithm; Hierarchical clustering

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies Idioma: En Revista: Angew Chem Int Ed Engl Ano de publicação: 2023 Tipo de documento: Article

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