Cargando…
Solvation Free Energies for Aqueous and Nonaqueous Solutions Computed Using PM7 Atomic Charges
[Image: see text] We describe a simple and accurate method, ESE-PM7, for calculating solvation free energies ΔG(solv)(°) in aqueous and nonaqueous solutions. The method is based on a noniterative COSMO algorithm. Molecular geometries and atomic charges calculated using the semiempirical method PM7 a...
| Autores principales: | , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2021
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8479861/ https://www.ncbi.nlm.nih.gov/pubmed/34525302 http://dx.doi.org/10.1021/acs.jcim.1c00885 |