Unlocking the Glycan-solvent Relationship

CD BioGlyco has developed a professional Glycoinformatics-assisted Glycan-Molecular Interaction Analysis Service, which applies computational and bioinformatics tools to study the interactions between glycans and proteins, lipids or small molecules, etc. By understanding these interactions, researchers gain new insights into biological processes, discover new therapeutic targets, and develop innovative medical and biotechnology applications. The glycoinformatics-assisted glycan-molecular interaction analysis service we provide includes:

• Protein-glycan Interaction Predictive Modelling Service
• Lectin-glycan Interaction Predictive Modelling Service
• Lipid-glycan Interaction Predictive Modelling Service
• Toxin Complex (Tc)-glycan Interaction Predictive Modelling Service
• Glycan-Mediated Host-microbe Interaction Predictive Modelling Service
• Glycan Molecular Dynamics Simulation Service
• Molecular Mechanics (QM/MM) Simulation Service
• Cell Membrane-glyconanoparticles Interaction Predictive Modelling Service

Glycan-related solvation effect prediction uses computational tools to provide comprehensive insights into how solvation affects glycan structures and their interactions. Solvation affects the stability, conformation, and interactions of glycans with other biomolecules, so glycan-related solvation effect prediction is very important for understanding biological processes such as the structure and function of glycoproteins and glycolipids, protein folding, and molecular recognition events. Our glycan-related solvation effect prediction services are as follows:

• Collect data: Obtain high-resolution 3D structures of glycan molecules from databases or computational modeling, and input detailed information about the solvent, such as solvent type, temperature, pH, and ionic strength, into the simulation system. Use computational methods to optimize the glycan structure to minimize its energy and define the solvent model.
• Molecular dynamics simulation: Create a simulation box containing glycans and many solvent molecules, choose an appropriate force field to accurately represent the interaction between glycans and solvent, and perform energy minimization and equilibration steps to stabilize the system and observe the behavior of glycans in the solvent.
• Calculation of solvation free energy: Different methods are used to calculate the solvation free energy, such as calculating the free energy change caused by transferring the glycan from vacuum to solvent through thermodynamic integration, and using free energy perturbations to estimate the free energy differences between different states.
• Analyze solvation effects: Identify and analyze the number of solvent molecules around glycans, their spatial arrangement, and solvent-glycan interactions based on the data. Calculate thermodynamic parameters to understand the driving force behind solvation.
• Generate project report: Report detailed analysis model, analysis method, prediction results of solvation effect, etc.

Publication

Applications

• Understanding the interaction of glycans with potential drug carriers in different solvent environments can help in the study of drug formulation.
• Evaluate the solvation stability of glycan coatings and their interaction with the biological environment to design better biomaterials.
• Assist in optimizing the formulation of glycan cosmetics and improving the physical and chemical properties of products by predicting the behavior and stability of glycan cosmetics in different solvent formulations.
• Simulating glycan solvation helps researchers understand how glycan solvation affects cellular processes and molecular interactions.

Advantages of Us

• We use cutting-edge computational algorithms to ensure accurate predictions of solvation effects on a wide range of glycan structures. We also leverage high-performance computing clusters to process complex calculations quickly and efficiently.
• Our team consists of bioinformaticians, chemists, and glycoscientists with extensive experience in glycan research.
• Provide a detailed analysis report at the end of the project, including prediction results and expert insights to help you better understand the effects of solvation on glycan structure.
• Our services are customized to specific research needs, whether you are studying isolated glycans or glycans in complex biological systems.

Frequently Asked Questions

• Can glycan-related solvation effect prediction service be applied to novel glycans not previously characterized?
  Yes, the glycan-related solvation effect prediction service can be applied to novel glycans that have not been previously characterized. We use molecular dynamics simulations, quantum mechanics/molecular mechanics (QM/MM) simulations, and other computational techniques to model and predict the effects of solvation on novel glycans. This service helps researchers understand the structural stability, folding behavior, and interactions with other biomolecules or solvents of unknown glycans.
• How accurate are the glycan-related solvation effect predictions?
  The accuracy of the prediction of glycan-related solvation effects depends on the quality of the computational model used, the level of detail of the molecular dynamics simulation, and the availability of experimental data for calibration. We simulate solvation effects using classical high-resolution and long-timescale molecular dynamics models to ensure that accurate information about the interaction between glycans and solvent molecules is captured. At the same time, we may use experimental data such as nuclear magnetic resonance (NMR), X-ray crystallography, or cryo-electron microscopy for calibration and verification.

CD BioGlyco provides accurate glycan-related solvation effect prediction services to gain insights into glycan-solvent interactions, conformational changes upon solvation, and thermodynamic properties associated with these processes. If you would like to obtain information on glycan-related solvation effects, please feel free to contact us.

• Glycan-related Enzymatic Reaction Mechanism Prediction Service
• Glycan-related Conformational Dynamics Prediction Service