Computational Biology Service

Generally, 50–200 ns is recommended, depending on the system size and the specific biological question.

We use mainstream software such as AutoDock/Vina, combined with energy scoring and literature validation, to ensure the credibility of the results.

Relative binding energy trends are reliable and are commonly used for compound ranking and mechanistic analysis.

AutoDock Vina typically achieves a root mean square error (RMSE) of approximately 2-3 kcal/mol between predicted and experimental binding energies on standard test sets, with a ranking accuracy of about 70-80%. For higher precision, we recommend combining with molecular dynamics simulations.

There is no upper limit. For up to 1,000 ligands, we recommend our standard service; for 1,000–10,000 ligands, we will assess computational resource requirements; for over 10,000 ligands, cluster computing is recommended.

If the client does not specify the binding site, we will determine the optimal docking region based on literature, structural alignment, or blind docking predictions.

We offer free initial consultations to recommend the most appropriate solution based on your specific scientific question.