ArticleJournal of chemical theory and computation2018
Optimizing Nonbonded Interactions of the OPLS Force Field for Aqueous Solutions of Carbohydrates: How to Capture Both Thermodynamics and Dynamics.
Article in Journal of chemical theory and computation, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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5 citing papers in PubMed, 41 citations in OpenAlex.
- Atomistic Insights into Conformations and Solvation Dynamics of Amylose, Dextran, and Pullulan Using Three Force Fields.The journal of physical chemistry. B · 2026Article
- Capturing Carbohydrate Conformations and Hydration Interactions with a Polarizable Bond Dipole Potential.Molecules (Basel, Switzerland) · 2026Article
- Functioning of a Fluorescein pH-Probe in Aqueous Media: Impact of Temperature and Viscosity.Micromachines · 2023Article
- Three-Dimensional Structures of Carbohydrates and Where to Find Them.International journal of molecular sciences · 2020Review
- Generalized Form for Finite-Size Corrections in Mutual Diffusion Coefficients of Multicomponent Mixtures Obtained from Equilibrium Molecular Dynamics Simulation.Journal of chemical theory and computation · 2020Article
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Authors and funding
4 authors at 2 institutions in 2 countries.
Funding
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Abstract
Knowledge on thermodynamic and transport properties of aqueous solutions of carbohydrates is of great interest for process and product design in the food, pharmaceutical, and biotechnological industries. Molecular simulation is a powerful tool to calculate these properties, but current classical force fields cannot provide accurate estimates for all properties of interest. The poor performance of the force fields is mainly observed for concentrated solutions, where solute-solute interactions are overestimated. In this study, we propose a method to refine force fields, such that solute-solute interactions are more accurately described. The OPLS force field combined with the SPC/Fw water model is used as a basis. We scale the nonbonded interaction parameters of sucrose, a disaccharide. The scaling factors are chosen in such a way that experimental thermodynamic and transport properties of aqueous solutions of sucrose are accurately reproduced. Using a scaling factor of 0.8 for Lennard-Jones energy parameters (ϵ) and a scaling factor of 0.95 for partial atomic charges ( q), we find excellent agreement between experiments and computed liquid densities, thermodynamic factors, shear viscosities, self-diffusion coefficients, and Fick (mutual) diffusion coefficients. The transferability of these optimum scaling factors to other carbohydrates is verified by computing thermodynamic and transport properties of aqueous solutions of d-glucose, a monosaccharide. The good agreement between computed properties and experiments suggests that the scaled interaction parameters are transferable to other carbohydrates, especially for concentrated solutions.
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