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Peer-reviewedCC BY 4.0Journal of Chemical Information and Modeling

Refining AMOEBA Electrostatics for d‑Glucose and 1→4-Linked d‑Glucose Oligosaccharides

  • Luke A. Newman1,2
  • Riley Ophof1
  • Valerie Vaissier Welborn1,2
  1. 1Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, United States
  2. 2Macromolecules Innovation Institute, Virginia Tech, Blacksburg, Virginia 24061, United States
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Abstract

Carbohydrate simulations are highly sensitive to the treatment of hydroxyl electrostatics because hydration, conformational sampling, and reactivity are governed by dense hydrogen-bonding networks. Here, we examine how oxygen quadrupole scaling affects AMOEBA d-glucose models generated with Poltype2 by comparing the standard 0.7 scaling with full 1.0 scaling for α- and β-d-glucose monosaccharides, 1→4-linked oligomers, and concentrated solutions. Increasing the oxygen quadrupole scaling from 0.7 to 1.0 improves monosaccharide hydration free energies, increases d-glucose–water hydrogen-bond counts and lifetimes, and strengthens hydroxyl electric-field projections without substantially altering hydration-shell structure. In 1→4-linked d-glucose oligomers, full scaling also enhances intramolecular hydrogen bonding, restricts conformational sampling, and produces more organized chain electrostatics. Electric-field decompositions indicate that OH2 and OH3 in α1→4 d-glucose oligomers are strongly coupled to intramolecular hydrogen-bond networks, whereas OH6 remains more water-controlled and solvent-accessible. Diffusion simulations show that both models perform reasonably well at concentrations up to 0.5 mol/kg but overestimate the slowdown of d-glucose mobility at higher concentrations, especially with 1.0 scaling. Overall, full oxygen quadrupole scaling improves local hydration, hydroxyl electrostatics, and diffusion behavior in the lower-concentration regime. Further refinement is needed to balance these stronger interactions against transport properties in highly concentrated carbohydrate solutions, which may be particularly relevant to materials applications.

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Cite

BibTeXRIS
BibTeX
@article{newman2026refining,
  title = {{Refining AMOEBA Electrostatics for d‑Glucose and 1→4-Linked d‑Glucose Oligosaccharides}},
  author = {Luke A. Newman and Riley Ophof and Valerie Vaissier Welborn},
  journal = {Journal of Chemical Information and Modeling},
  year = {2026},
  month = oct,
  doi = {10.1021/acs.jcim.6c02832},
  url = {https://doi.org/10.1021/acs.jcim.6c02832},
  note = {CC BY 4.0},
}
RIS
TY  - JOUR
TI  - Refining AMOEBA Electrostatics for d‑Glucose and 1→4-Linked d‑Glucose Oligosaccharides
AU  - Luke A. Newman
AU  - Riley Ophof
AU  - Valerie Vaissier Welborn
PY  - 2026
DA  - 2026/10/02
JO  - Journal of Chemical Information and Modeling
DO  - 10.1021/acs.jcim.6c02832
UR  - https://doi.org/10.1021/acs.jcim.6c02832
AB  - Carbohydrate simulations are highly sensitive to the treatment of hydroxyl electrostatics because hydration, conformational sampling, and reactivity are governed by dense hydrogen-bonding networks. Here, we examine how oxygen quadrupole scaling affects AMOEBA d-glucose models generated with Poltype2 by comparing the standard 0.7 scaling with full 1.0 scaling for α- and β-d-glucose monosaccharides, 1→4-linked oligomers, and concentrated solutions. Increasing the oxygen quadrupole scaling from 0.7 to 1.0 improves monosaccharide hydration free energies, increases d-glucose–water hydrogen-bond counts and lifetimes, and strengthens hydroxyl electric-field projections without substantially altering hydration-shell structure. In 1→4-linked d-glucose oligomers, full scaling also enhances intramolecular hydrogen bonding, restricts conformational sampling, and produces more organized chain electrostatics. Electric-field decompositions indicate that OH2 and OH3 in α1→4 d-glucose oligomers are strongly coupled to intramolecular hydrogen-bond networks, whereas OH6 remains more water-controlled and solvent-accessible. Diffusion simulations show that both models perform reasonably well at concentrations up to 0.5 mol/kg but overestimate the slowdown of d-glucose mobility at higher concentrations, especially with 1.0 scaling. Overall, full oxygen quadrupole scaling improves local hydration, hydroxyl electrostatics, and diffusion behavior in the lower-concentration regime. Further refinement is needed to balance these stronger interactions against transport properties in highly concentrated carbohydrate solutions, which may be particularly relevant to materials applications.
SN  - 1549-9596
SN  - 1549-960X
ER  -