Načítá se...
A Many-Body, Fully Polarizable Approach to QM/MM Simulations
We present a new development in quantum mechanics/molecular mechanics (QM/MM) methods by replacing conventional MM models with data-driven many-body (MB) representations rigorously derived from high-level QM calculations. The new QM/MM approach builds on top of mutually polarizable QM/MM schemes dev...
Uloženo v:
| Vydáno v: | J Chem Theory Comput |
|---|---|
| Hlavní autoři: | , , , |
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
2020
|
| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8131112/ https://ncbi.nlm.nih.gov/pubmed/33213149 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c00932 |
| Tagy: |
Přidat tag
Žádné tagy, Buďte první, kdo otaguje tento záznam!
|