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Support Vector Regression-Based Monte Carlo Simulation of Flexible Water Clusters
[Image: see text] Molecular simulations based on classical force fields are computationally efficient but lack accuracy due to the empirical formulation of non-bonded interactions. Quantum mechanical (QM) methods, albeit accurate, have inhibitory computational costs for large molecules and clusters....
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7143414/ https://www.ncbi.nlm.nih.gov/pubmed/32280847 http://dx.doi.org/10.1021/acsomega.9b02968 |