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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...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8023666/ https://www.ncbi.nlm.nih.gov/pubmed/33577313 http://dx.doi.org/10.1021/acs.jctc.0c00648 |