Cargando…
Toward Automated Free Energy Calculation with Accelerated Enveloping Distribution Sampling (A-EDS)
[Image: see text] Free-energy perturbation (FEP) methods are commonly used in drug design to calculate relative binding free energies of different ligands to a common host protein. Alchemical ligand transformations are usually performed in multiple steps which need to be chosen carefully to ensure s...
| Autores principales: | , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2020
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7686955/ https://www.ncbi.nlm.nih.gov/pubmed/32492343 http://dx.doi.org/10.1021/acs.jcim.0c00456 |