Cargando…
Assessing the stability of free-energy perturbation calculations by performing variations in the method
We have calculated relative binding affinities for eight tetrafluorophenyl-triazole-thiogalactoside inhibitors of galectin-3 with the alchemical free-energy perturbation approach. We obtain a mean absolute deviation from experimental estimates of only 2–3 kJ/mol and a correlation coefficient (R(2))...
| Autores principales: | , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2018
|
| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5889414/ https://www.ncbi.nlm.nih.gov/pubmed/29536221 http://dx.doi.org/10.1007/s10822-018-0110-5 |