ECD Simulation Prediction Service

Many organic molecules have optical chirality. Correctly determining an organic molecule's three-dimensional configuration is a mission that organic chemists, especially pharmaceutical scientists, need to be achieved. Electrostatic circular dichroism (ECD) is very sensitive to the spatial orientation of molecular groups and can provide information on the three-dimensional structure of chiral molecules. It has become a powerful tool for exploring the absolute configuration of chiral molecules in nature.

ECD Spectrum.Figure 1. ECD Spectrum.

Overall solutions

  • At present, CD ComputaBio uses theoretical simulation to calculate the electronic circular dichroism (ECD) of chiral molecules.
  • It is common to confirm chiral compounds' absolute configuration using the method that determines that through experimental values.
  • Time-dependent density functional theory (TDDFT) is currently the most popular theoretical method, and the multi-conformat Boltzmann weighted average method is the most stable and reliable simulation method.
  • Combining the ECD calculation and experiments can quickly determine chiral molecules' absolute configuration.
ECD Spectrum 1

Simulation process

  • Conformation analysis
  • ECD calculation and Boltzmann weighted average;
  • Explanation of Cotton effect.

Our services

Project name ECD Simulation Prediction Service
Samples requirements Our ECD simulation prediction service requires you to provide specific requirements.
Cycle Decide according to your needs.
Service including We provide you with raw data and analysis service.
Price Inquiry

CD ComputaBio can offer you but not limited to:

CD ComputaBio' chemical reaction mechanism calculation service can significantly reduce the cost of later experiments. Chemical reaction mechanism calculation service is a personalized and customized innovative scientific research service. Each project needs to be evaluated before the corresponding analysis plan and price can be determined. If you want to know more about service prices or technical details, please feel free to contact us.

* It should be noted that our service is only used for research, not for clinical use.

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