| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 6877767 | Journal of Molecular Graphics and Modelling | 2013 | 24 Pages |
Abstract
- The binding mode of Lycopodium alkaloids with AChE was investigated.
- Refinement and rescoring of the docking poses improve the results.
- MM-GBSA analyses from MD simulations predicted the binding energies.
- Active compounds had a preference for binding at the active site.
- Sauroine (inactive) presented similar ÎGbinding for the active and peripheral sites.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Marcelo Puiatti, José Luis Borioni, Mariana Guadalupe Vallejo, José Luis Cabrera, Alicia Mariel Agnese, MarÃa Gabriela Ortega, Adriana BeatrÃz Pierini,