Laddar...
Explicitly Representing the Solvation Shell in Continuum Solvent Calculations
A method is presented to explicitly represent the first solvation shell in continuum solvation calculations. Initial solvation shell geometries were generated with classical molecular dynamics simulations. Clusters consisting of solute and 5 solvent molecules were fully relaxed in quantum mechanical...
Sparad:
| Huvudupphovsmän: | , , |
|---|---|
| Materialtyp: | Artigo |
| Språk: | Inglês |
| Publicerad: |
2009
|
| Ämnen: | |
| Länkar: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2700946/ https://ncbi.nlm.nih.gov/pubmed/19425558 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp809712y |
| Taggar: |
Lägg till en tagg
Inga taggar, Lägg till första taggen!
|