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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...
Gardado en:
| Publicado en: | J Chem Theory Comput |
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| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
2019
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| Assuntos: | |
| Acceso en liña: | 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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