Force Field Independent Metal Parameters Using a Nonbonded Dummy Model

[Image: see text] The cationic dummy atom approach provides a powerful nonbonded description for a range of alkaline-earth and transition-metal centers, capturing both structural and electrostatic effects. In this work we refine existing literature parameters for octahedrally coordinated Mn(2+), Zn(...

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Detalles Bibliográficos
Autores principales: Duarte, Fernanda, Bauer, Paul, Barrozo, Alexandre, Amrein, Beat Anton, Purg, Miha, Åqvist, Johan, Kamerlin, Shina Caroline Lynn
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2014
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4180081/
https://www.ncbi.nlm.nih.gov/pubmed/24670003
http://dx.doi.org/10.1021/jp501737x

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4180081/
https://www.ncbi.nlm.nih.gov/pubmed/24670003
http://dx.doi.org/10.1021/jp501737x

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