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Luke Newman

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#diffusion models Open access Oct 2026

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

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 compari...

Luke Newman, Riley Ophof, Valerie Vaissier Welborn · 0 citations

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