Modeling pyranose ring pucker in carbohydrates using machine learning and semi‐empirical quantum chemical methods
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DOI: 10.1002/jcc.27000
Abstract: 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… read more here.
Keywords: pucker; quantum; machine learning; ani 1ccx ... See more keywords