ECD Simulation Prediction Service

Electronic circular dichroism (CD) spectroscopy is an important tool for the elucidation of biomolecular structure. The calculation method used for prediction comes from the CD spectrum of the structure including ab initio quantum chemistry technology, time-varying density functional theory and exciton theory. ECD can describe the importance of vibration coupling and the influence of protein environmental static electricity on the electronic transition of chromophores for the CD signal in the near ultraviolet. The increase in the accuracy of calculation methods should allow more quantitative research to be applied to various interesting problems by combining experimental data and modeling.

Electronic circular dichroism. Figure 1. Electronic circular dichroism.

Influencing factors

Overall solutions

Many organic molecules have optical chirality. Correctly determining the three-dimensional configuration of organic molecules is a task that organic chemists, especially pharmaceutical scientists, must complete. Electrostatic circular dichroism (ECD) is very sensitive to the spatial orientation of molecular groups. CD ComputaBio can provide information about the three-dimensional structure of chiral molecules. This has become a powerful tool for exploring the absolute configuration of chiral molecules in nature.

Services items

Project name ECD Simulation Prediction Service
  • Conformation screening
  • Optimization and calculation of excited states;
  • The software fits the CD calculation curve and compares it with the experimental CD.
Cycle Depends on the time you need to simulate and the time required for the system to reach equilibrium.
Product delivery mode The simulation results provide you with the raw data and analysis results of molecular dynamics.
Price Inquiry

CD ComputaBio's ECD simulation prediction service can reduce the cost of subsequent experiments. ECD simulation prediction service is a personalized and customized innovative scientific research service. Before determining the corresponding analysis plan and price, each project needs to be evaluated. If you want to know more about service prices or technical details, please feel free to contact us. If you want to know more about service prices or technical details, please feel free to contact us.


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