Cargando…
Perturbation Free-Energy Toolkit: An Automated Alchemical Topology Builder
[Image: see text] Free-energy calculations play an important role in the application of computational chemistry to a range of fields, including protein biochemistry, rational drug design, or materials science. Importantly, the free-energy difference is directly related to experimentally measurable q...
| Autor principal: | |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2021
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8479811/ https://www.ncbi.nlm.nih.gov/pubmed/34415755 http://dx.doi.org/10.1021/acs.jcim.1c00428 |