Cargando…
How Large Should the QM Region Be in QM/MM Calculations? The Case of Catechol O-Methyltransferase
[Image: see text] Hybrid quantum mechanical–molecular mechanical (QM/MM) simulations are widely used in studies of enzymatic catalysis. Until recently, it has been cost prohibitive to determine the asymptotic limit of key energetic and structural properties with respect to increasingly large QM regi...
| Autores principales: | , , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2016
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5108028/ https://www.ncbi.nlm.nih.gov/pubmed/27704827 http://dx.doi.org/10.1021/acs.jpcb.6b07814 |