At CD ComputaBio, we harness the power of advanced computational techniques to provide high-quality electronic circular dichroism (ECD) prediction services. Our expertise in bioinformatics and molecular modeling enables researchers and pharmaceutical companies to gain insights into the molecular properties of their targets without the constraints of traditional laboratory-based ECD experiments.
ECD is a spectroscopic technique that exploits the differential absorption of left and right circularly polarized light by chiral molecules. ECD provides valuable information about the electronic structure, conformational behavior, and stereochemistry of chiral compounds, including proteins, nucleic acids, and small organic molecules. Unlike traditional circular dichroism, ECD focuses specifically on electronic transitions, thus offering a more detailed understanding of molecular interactions and dynamics.
ECD Spectrum Calculation
We utilize state-of-the-art quantum mechanical calculations to predict the ECD spectra of various molecular species. Our services can accommodate small molecules, large proteins, and complex nucleic acids.
Secondary Structure Prediction
We leverage Gaussian offer specialized services to predict the secondary structure content of proteins based on their ECD spectra, providing critical insights for structural biology research.
Custom Modeling and Analysis
CD ComputaBio understands that each research project is unique. We provide bespoke modeling and analysis services tailored to your specific needs and experimental conditions.
The ECD calculation process is shown in Figure 1. Assuming that a compound is flexible, it will have multiple conformations in the solution. The UV and ECD measured experimentally are the averages of the multiple conformations of the compound in time and space. Therefore, it is necessary to perform a conformational search on the compound to obtain a low-energy conformation set, and then perform UV and ECD calculations on each conformation separately, and finally use Boltzmann averaging to obtain the final spectrum.
| Sample Information | Description |
|---|---|
| Molecular Input | Provide the molecular structures in commonly used formats, such as SMILES, SDF, or PDB. Ensure that the chiral centers are clearly specified. |
| Additional Context | Including any relevant background information about the project, such as the intended applications and the specific questions you wish to address, will enhance our service. |
Each project's results will be presented in a comprehensive visual report, featuring detailed graphical ECD spectra, molecular structure diagrams, and key analysis summaries. Our reports are designed to be both concise and easily understandable for our customers.
At CD ComputaBio, we prioritize the quality of our services. Our team is composed of scientists with extensive experience in molecular modeling and bioinformatics. We adhere to stringent protocols for data analysis and interpretation to ensure that our ECD predictions are accurate and reliable. If you are interested in our services or have any questions, please feel free to contact us.
Services