Cargando…
Relative Binding Free Energy between Chemically Distant Compounds Using a Bidirectional Nonequilibrium Approach
[Image: see text] In the context of advanced hit-to-lead drug design based on atomistic molecular dynamics simulations, we propose a dual topology alchemical approach for calculating the relative binding free energy (RBFE) between two chemically distant compounds. The method (termed NE-RBFE) relies...
| Autor principal: | |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9202353/ https://www.ncbi.nlm.nih.gov/pubmed/35642423 http://dx.doi.org/10.1021/acs.jctc.2c00295 |