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Ion-hydroxyl interactions: From high-level quantum benchmarks to transferable polarizable force fields
Ion descriptors in molecular mechanics models are calibrated against reference data on ion-water interactions. It is then typically assumed that these descriptors will also satisfactorily describe interactions of ions with other functional groups, such as those present in biomolecules. However, seve...
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| Publicado no: | J Chem Theory Comput |
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| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2019
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6598712/ https://ncbi.nlm.nih.gov/pubmed/30830778 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.8b01198 |
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