A Reactive Force Field for Molecular Dynamics Simulations of Glucose in Aqueous Solution

HQ Cui and R Lai and SW Yuan and CY Liao and AH Wang and GH Li, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19, 4286-4298 (2023).

DOI: 10.1021/acs.jctc.3c00013

Toexpand the capabilities of reactive force field (ReaxFF) insimulations of biological processes involving glucose, in this work,using Metropolis Monte Carlo algorithm, new ReaxFF parameters forglucose have been developed to better describe the properties of glucosein water during molecular dynamics (MD) simulations. With the newlytrained ReaxFF, the mutarotation of glucose in water can be betterdescribed, as suggested by our metadynamics simulations. In addition,the newly trained ReaxFF can better describe the distributions ofthe three stable conformers along the key dihedral angle of alpha-anomerand beta-anomer. With better descriptions of hydration around glucose,the Raman and Raman optical activity spectra can be more accuratelycalculated. In addition, the infrared spectra obtained from simulationswith the new glucose ReaxFF are more accurate than those obtainedwith the original ReaxFF. We note that although our trained ReaxFFperforms better than the original ReaxFF, it is not generally applicableto all carbohydrates, which require further parametrization. We alsofind that the absence of explicit water molecules in the trainingsets may lead to inaccurate descriptions of water-water interactionsaround the glucose, implicating that it is necessary to optimize thewater ReaxFF parameters together with the target molecule. The improvedReaxFF makes it possible to explore interesting biological processesinvolving glucose more accurately and efficiently.

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