ArticleMolecules (Basel, Switzerland)2026
Capturing Carbohydrate Conformations and Hydration Interactions with a Polarizable Bond Dipole Potential.
Article in Molecules (Basel, Switzerland), 2026. 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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Abstract
The accurate modeling of carbohydrates is challenged by conformational flexibility, hydration, and many-body electrostatics. In this work, a polarizable bond dipole potential for carbohydrates (PBDPC25) is presented, in which C-O, O-H, and C-H bonds are represented as intrinsically polarizable dipoles. Electrostatic interactions are described through bond dipole coupling, with an orbital overlap contribution introduced to account for hydrogen bonding. For carbohydrate monomers, PBDPC25 reproduces conformational energies with a root-mean-square error (RMSE) of 2.13 kcal/mol. This accuracy exceeds that of GLYCAM06 (2.87 kcal/mol) and CHARMM36 (3.74 kcal/mol). It is also slightly better than the polarizable AMOEBA force field (2.82 kcal/mol). Optimized geometries are maintained within 0.15 Å of benchmark reference structures. This level of agreement is comparable to GLYCAM06 (0.21 Å) and close to CHARMM36 and AMOEBA (both 0.14 Å). Molecular dipole moments show excellent agreement with the reference data. Correlation coefficients exceed
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