Načítá se...
Efficient Amino Acid Conformer Search with Bayesian Optimization
[Image: see text] Finding low-energy molecular conformers is challenging due to the high dimensionality of the search space and the computational cost of accurate quantum chemical methods for determining conformer structures and energies. Here, we combine active-learning Bayesian optimization (BO) a...
Uloženo v:
| Vydáno v: | J Chem Theory Comput |
|---|---|
| Hlavní autoři: | , , , , |
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
American
Chemical Society
2021
|
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8023666/ https://ncbi.nlm.nih.gov/pubmed/33577313 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c00648 |
| Tagy: |
Přidat tag
Žádné tagy, Buďte první, kdo otaguje tento záznam!
|