Rely on Our Expertise to Identify Interaction Hotspot

Reasonable construction of Interaction Prediction and Validation models between glycans and molecules helps to improve molecular structure stability and prediction accuracy. Characterization, detection, and identification of hotspot regions are key to understanding glycan interactions and functions. Combining molecular docking and Molecular Dynamics Simulations, CD BioGlyco provides glycan-related interaction hotspot identification services, which not only effectively predict glycan-molecule binding sites, but also enable further hotspot analyses of the binding sites.

Integrated information-based interaction hotspot identification

We analyze the interaction sites by collecting and integrating information from databases and screening for interaction hotspots.

Sequence-based interaction hotspot identification

Relying on advanced computational biology techniques, our researchers predict and identify molecular interaction sites by extracting glycan sequence features.

Structure-based interaction hotspot identification

CD BioGlyco provides interaction hotspot identification based on glycan structures or fragments. Our researchers have extensive operational experience in molecular modeling and molecular docking.

Binding free energy-based interaction hotspot identification

Our lab uses computational alanine scanning mutagenesis (ASM) to sequentially mutate interfacial residues to alanine and calculate changes in binding free energy. We provide hotspot residue identification by molecular dynamics simulations.

Our computationalists provide complex binding energy calculations using the molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) method. Based on the change in binding free energy, we provide hotspot residue classification services.

Publication

Applications

• Glycan-related interaction hotspot identification plays an important role in drug discovery, e.g., in designing new drugs against specific targets.
• Glycan-related interaction hotspot identification can be used to develop therapeutic proteins for specific glycosylation binding.
• Glycan-related interaction hotspot identification provides information on protective glycoprotein-assignor interactions at the molecular level.
• Glycan-related interaction hotspot identification can be used to distinguish between hotspots and common residues.

Advantages of Us

• Our researchers have reliable resources and a series of computing tools to meet all the client needs on interaction hotspot identification.
• We offer interaction hotspot identification not only for natural molecules but also for some protein mutants.
• High data stability and more reliable identification of interaction hotspots through molecular dynamics simulations.

Frequently Asked Questions

• What is the difference between a hotspot analysis and heat maps?
  • They are both spatial analysis techniques but express different emphases. A heat map is a visual representation of intensity or density, using mainly color changes to distinguish between strengths and weaknesses. Hotspot analysis uses algorithms to identify statistically significant clusters or concentrations of events.
• How to analyze the simulation results?
  • Our common calculation methods include radius of gyration (RoG) analysis, energy parameter calculations, root mean square deviation (RMSD) calculations, and root mean square fluctuation (RMSF) calculations.

CD BioGlyco has been working in the field of computational glycobiology for many years and has accumulated a wealth of experience to provide the most satisfactory glycan-related interaction hotspot identification solutions for our clients. For any further information, do not hesitate to contact us.

• Glycan-related Binding Affinity Prediction Service
• Glycan-related Pathway and Network Analysis Service