Polypeptides are compounds between small molecules and proteins. Polypeptides also have a variety of structures, including chain polypeptides and cyclic peptides. Because chain peptides are too flexible, they can be twisted and flipped at will, making them too loose to be a good medicine. R&D personnel introduce cyclic structures to restrict the activity of peptides and increase the stability of peptides so that they can exhibit better pharmacological activity and stability, making it possible for more peptides to be made into drugs. Now, CD ComputaBio offers cyclic peptide structure prediction service to meet the specific needs of different customers.
1. Generate a linear polypeptide structure, correctly set the amino acid connection relationship of the cyclic polypeptide according to the given initial sequence, and randomly set the positions of the N-terminal and C-terminal.
2. Randomly set the phi and psi angle values of each amino acid according to the Ramachandran distribution. The default omega angle is set to 180° (cis).
3. Randomly select an amino acid as the anchor point (excluding the last two amino acids), randomly select the backbone psi and phi dihedral angles according to the preference of each amino acid to interfere (resulting in conformational open loop), and then perform KIC loop closure processing.
4. Set the disulfide bond in the molecule (if needed).
5. Carry out further framework and side chain conformation optimization.
6. Output the predicted or designed constrained peptide structure.
7. After completing hundreds of structures, judge whether there is an energy funnel, select a number of reliable conformations for molecular dynamics simulation, and observe whether the designed conformation is stable.
|Project name||Cyclic peptide structure prediction service|
|Our services||CD ComputaBio offers cyclic peptide structure prediction service to meet the specific needs of different customers.|
|Timeline||Decide according to your needs.|
|Deliverable||We provide you with raw data and analysis service.|
CD ComputaBio provides professional cyclic peptide structure prediction service to meet the specific needs of regular customers on time and according to budget. CD ComputaBio relies on world-class technical expertise, we provide customers with the best quality one-stop cyclic peptide structure prediction service, including the development of experimental procedures according to different experimental needs. Please feel free to contact us for more detailed information, our scientists will tailor the most reasonable plan for your project. If you want to know more service prices or technical details, please feel free to contact us.