Modeling pyranose ring pucker in carbohydrates using machine learning and semi‐empirical quantum chemical methods

Pyranose ring pucker is a key coordinate governing the structure, interactions and reactivity of carbohydrates. We assess the ability of the machine learning potentials, ANI‐1ccx and ANI‐2x, and the GFN2‐xTB semiempirical quantum chemical method, to model ring pucker conformers of five monosaccharid...

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Detalles Bibliográficos
Autores principales: Kong, Linghan, Bryce, Richard A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley & Sons, Inc. 2022
Materias:
Research Articles
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9828179/
https://www.ncbi.nlm.nih.gov/pubmed/36165294
http://dx.doi.org/10.1002/jcc.27000

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9828179/
https://www.ncbi.nlm.nih.gov/pubmed/36165294
http://dx.doi.org/10.1002/jcc.27000

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