HIGHLIGHTS
- who: Shunzhou Wan from the DepartmentUniversity College UK have published the Article: The performance of ensemble-based free energy protocols in computing binding affinities to ROS1 kinase, in the Journal: Scientific Reports Scientific Reports
- what: Despite the existence of this systematic discrepancy, an excellent correlation is obtained in the free_energy differences between the calculations and the experiments, showing once again that the TIES approach can be used in prospective drug discovery projects to predict the changes of binding free energies in the lead optimisation u00adprocess29, 32, 37.
SUMMARY
The compounds differ . . .
If you want to have access to all the content you need to log in!
Thanks :)
If you don't have an account, you can create one here.