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Updated: Jun 6, 2025
09:27
Rapid One-step Enzymatic Synthesis and All-aqueous Purification of Trehalose Analogues
Published on: February 17, 2017
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Sucrose versus Trehalose: Observations from Comparative Study Using Molecular Dynamics Simulations.
Inna Ermilova1, Alexander Lyubartsev2, Vitaly Kocherbitov1,3
1Department of Biomedical Science, Malmö University, SE-205 06 Malmö, Sweden.
ACS Omega
|November 25, 2024
Summary
Sucrose aggregates more than trehalose, which better hydrates. Preheating is crucial for amorphous solid states but not liquid solutions, impacting disaccharide preservative choices.
Area of Science:
- Physical chemistry
- Computational biophysics
Background:
- Disaccharides like sucrose and trehalose are vital preservatives.
- Understanding their interactions with water is key for material stability.
Purpose of the Study:
- Investigate molecular dynamics and hydration of sucrose-trehalose mixtures.
- Compare sugar-sugar and sugar-water interactions across concentrations.
- Evaluate the impact of preheating on system equilibration.
Main Methods:
- Classical molecular dynamics (MD) simulations.
- Free energy calculations (umbrella sampling, metadynamics).
- Hydrogen bonding analysis.
Main Results:
- Sucrose shows higher aggregation tendency; trehalose forms more hydrogen bonds with water.
- Below 10 wt% water, sugar-sugar hydrogen bonds dominate.
- Ether oxygens are less hydrated than hydroxyl groups due to polarity and accessibility.
- Preheating significantly alters binding affinities and molecular dynamics, especially in low-water content systems.
Conclusions:
- Trehalose's geometry is energetically favorable for water binding.
- Preheating is essential for amorphous solid state equilibration, not liquid solutions.
- Findings guide disaccharide selection as preservatives based on their hydration and aggregation properties.
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