Cargando…
Toward the Prediction of Multi-Spin State Charges of a Heme Model by Random Forest Regression
The random forest regression (RFR) model was introduced to predict the multiple spin state charges of a heme model, which is important for the molecular dynamic simulation of the spin crossover phenomenon. In this work, a multiple spin state structure data set with 39,368 structures of the simplifie...
| Autores principales: | , , , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Frontiers Media S.A.
2020
|
| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7136535/ https://www.ncbi.nlm.nih.gov/pubmed/32296675 http://dx.doi.org/10.3389/fchem.2020.00162 |