Tailoring acidic deep eutectic solvents for selenylation of locust bean gum：elucidating acidity and polarity effects on selenium incorporation and molecular weight

Description

This dataset contains the computational results obtained from density functional theory (DFT) calculations and molecular dynamics (MD) simulations to clarify the role of acidic deep eutectic solvents in regulating locust bean gum selenylation. DFT calculations provide insights into hydrogen bonding and intermolecular interactions between ADES components, while MD simulations reveal the effects of ADES environments on LBG chain conformation, solvation behavior, and structural changes. These computational findings support the experimental observations regarding selenium incorporation and molecular weight degradation.

Institutions

• Northwest Normal University

  Gansu, Lanzhou

Categories

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