ArticleACS omega2025
Conformational Free Energy Landscape of β‑Glucose in the Gas Phase and Aqueous Solution: Energetic, Structural, and Electronic Changes.
Article in ACS omega, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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4 authors.
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Abstract
The conformational flexibility of β-glucose is critical for the enzymatic breakdown of carbohydrates such as cellulose and starch. Detailed knowledge of its ring conformations supports the rational design of therapeutic agents and functional molecules, including glucosidase activity-based probes. Although quantum mechanical methods have been employed to study β-glucose conformations, a comprehensive analysis of the Cremer-Pople conformational space, particularly accounting for solvent effects, remains incomplete. Using density functional theory (DFT), we systematically characterize β-glucose conformations in both gas and aqueous phases. We apply three metadynamics approaches standard, well-tempered, and parallel bias using Cremer-Pople polar coordinates and ring dihedral angles as collective variables. Consistent conformational stability trends are observed across methods and environments. In both gas and aqueous phases, the free energy landscape (FEL) identifies the
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