Explicit Solvation Matters: Performance of QM/MM Solvation Models in Nucleophilic Addition

[Image: see text] Nucleophilic addition onto a carbonyl moiety is strongly affected by solvent, and correctly simulating this solvent effect is often beyond the capability of single-scale quantum mechanical (QM) models. This work explores multiscale approaches for the description of the reversible a...

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Detalles Bibliográficos
Autores principales: Boereboom, Jelle M., Fleurat-Lessard, Paul, Bulo, Rosa E.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2018
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6023263/
https://www.ncbi.nlm.nih.gov/pubmed/29438621
http://dx.doi.org/10.1021/acs.jctc.7b01206

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6023263/
https://www.ncbi.nlm.nih.gov/pubmed/29438621
http://dx.doi.org/10.1021/acs.jctc.7b01206

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