We use molecular dynamics simulation to predict changes over time in the enzyme system that contains proteins, DNA / RNA, lipids, and other small ligands, hence exploring important biological and pharmaceutical events. Specifically, it is possible to refine the structure determined by experiments, evaluate enzyme-ligand binding, and study biocatalytic processes. MD simulation is particularly useful in computer-aided drug discovery. It can be used to identify hidden or allosteric binding sites, enhance traditional virtual screening methods, and directly predict the binding energy of small molecules.

Our services process

• Structural preparation, including biological macromolecules and small molecules, coenzymes, solvent molecules and other structural treatments;
• Perform dynamic simulations, including energy optimization, heating, equilibrium phase and production phase;
• Analysis trajectory, including RMSD/RMSF, hydrogen bond analysis, cluster analysis, PCA, combined free energy calculation.

Our simulation services

Our advantages

• Our researchers usually require a full understanding of biological experiments. They can quickly understand the project situation through a simple description, and quickly establish a feasible research plan according to the client's needs, saving a lot of time for literature research.
• We have cooperated with many universities or research institutions, and can consult the opinions and suggestions of industry experts for some complex issues.
• After all the calculations are completed, you can assist in writing English academic papers or patents, and provide submission suggestions.

We provide a variety of molecular dynamics simulation service, but not limited to:

• Replica Exchange Molecular Dynamics (REMD)
• Lipid Molecular Dynamics Simulation Service
• Membrane Protein Molecular Dynamics Simulation Service

CD ComputaBio is a professional information science overall solution company that provides enzyme molecular dynamics simulation services for the biopharmaceutical field. The team members are researchers from famous universities or scientific research institutions at home and abroad. Has extensive experience in simulation. If you have service needs in molecular simulation, please feel free to contact us!