HIGHLIGHTS
- who: Yang Yu from the Department of Medicinal Chemistry, China Pharmaceutical University have published the research: Predicting the mutation effects of protein-ligand interactions via end-point binding free energy calculations: strategies and analyses, in the Journal: (JOURNAL)
- what: The authors have systematically assessed the performance of MM/GBSA and MM/ PBSA approaches on the mutated systems with the consideration of different MD simulation times, dielectric constants and entropy effects. In this study, the binding free_energy difference between the mutated and the wild-type systems was reported (u2206u2206G=u2206GMT-u2206GWT).
- how: The authors . . .
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.