Lataa...
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))...
Tallennettuna:
| Julkaisussa: | J Comput Aided Mol Des |
|---|---|
| Päätekijät: | , |
| Aineistotyyppi: | Artigo |
| Kieli: | Inglês |
| Julkaistu: |
Springer International Publishing
2018
|
| Aiheet: | |
| Linkit: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5889414/ https://ncbi.nlm.nih.gov/pubmed/29536221 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-018-0110-5 |
| Tagit: |
Lisää tagi
Ei tageja, Lisää ensimmäinen tagi!
|